MiMeDB: Showing metabocard for Putisolvin II (MMDBc0020370)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:22:35 UTC

Update Date

2022-08-31 06:46:42 UTC

Metabolite ID

MMDBc0020370

Metabolite Identification

Common Name

Putisolvin II

Description

Putisolvin II belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Putisolvin II is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112222D          

 97 97  0  0  0  0            999 V2000
   10.8430   -7.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285  -10.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -20.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383  -16.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -6.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -6.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417  -13.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272  -12.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5632  -20.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -15.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2719  -16.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -9.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -18.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1285   -7.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4140   -7.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8430  -12.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127  -10.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -12.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -9.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -7.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562  -12.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996  -15.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362  -21.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148  -19.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -6.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417  -12.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1272   -9.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5562   -7.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4140  -12.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417  -11.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140  -14.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791  -20.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996  -18.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5562   -9.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8430  -14.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5574  -17.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
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 97 31  1  0  0  0  0
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M  END


  Mrv1652305152112222D          

 97 97  0  0  0  0            999 V2000
   10.8430   -7.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285  -10.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2719  -12.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -7.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8430  -16.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1285  -13.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0020370

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)CC)C(O)=NC(CCC(O)=N)C(O)=NC(CO)C(O)=NC(C(C)C)C(O)=NC(C(C)CC)C(O)=NC1COC(=O)C(CO)N=C(O)C(N=C(O)C(N=C1O)C(C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C65H113N13O19/c1-16-20-21-22-47(82)67-41(27-32(5)6)56(87)68-40(24-26-48(83)84)54(85)70-42(28-33(7)8)57(88)76-51(36(13)17-2)62(93)69-39(23-25-46(66)81)55(86)71-43(29-79)58(89)74-50(35(11)12)61(92)78-52(37(14)18-3)63(94)73-45-31-97-65(96)44(30-80)72-60(91)49(34(9)10)75-64(95)53(38(15)19-4)77-59(45)90/h32-45,49-53,79-80H,16-31H2,1-15H3,(H2,66,81)(H,67,82)(H,68,87)(H,69,93)(H,70,85)(H,71,86)(H,72,91)(H,73,94)(H,74,89)(H,75,95)(H,76,88)(H,77,90)(H,78,92)(H,83,84)

> <INCHI_KEY>
VIINNBFAPVQYLV-UHFFFAOYSA-N

> <FORMULA>
C65H113N13O19

> <MOLECULAR_WEIGHT>
1380.691

> <EXACT_MASS>
1379.827568471

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
210

> <JCHEM_AVERAGE_POLARIZABILITY>
147.49821441036556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[1-({1-[(1-{[1-({1-[(1-{[9-(butan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
10.317421426000001

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.10343064207199

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.685294394720032

> <JCHEM_POLAR_SURFACE_AREA>
539.2200000000003

> <JCHEM_REFRACTIVITY>
366.5094999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-({1-[(1-{[2-hydroxy-1-({2-methyl-1-[(2-methyl-1-{[5,8,11-trihydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-9-(sec-butyl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      20.240 -13.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.907 -19.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.574 -37.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.765 -30.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.237 -11.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.904 -11.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.904 -25.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.571 -23.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.885 -36.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.518 -38.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.574 -28.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.908 -30.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.906 -18.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.574 -34.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.330 -32.024   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.907 -14.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.573 -18.491   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.240 -36.971   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.973 -31.664   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.573 -13.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.239 -14.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.906 -13.871   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.240 -23.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.237 -19.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.574 -23.881   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.903 -18.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.571 -13.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.238 -23.111   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.239 -28.501   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.761 -40.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.081 -36.426   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.571 -12.331   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.904 -23.881   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.310 -36.962   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.574 -30.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.239 -19.261   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.240 -35.431   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.755 -32.607   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.907 -23.881   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.571 -18.491   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.904 -14.641   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.238 -21.571   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.573 -27.731   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.586 -38.711   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.906 -35.431   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.908 -23.111   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.572 -14.641   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.570 -19.261   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.528 -36.019   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.240 -30.811   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.239 -20.801   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.907 -34.661   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.963 -34.133   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.904 -19.261   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.907 -25.421   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.904 -16.181   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.572 -20.801   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.907 -28.501   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.606 -33.773   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.953 -36.602   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.240 -32.351   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.573 -21.571   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.573 -35.431   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.537 -33.550   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.962 -37.738   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      22.908 -21.571   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      12.238 -13.871   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       9.571 -16.951   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      17.573 -23.111   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      10.904 -20.801   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      17.573 -26.191   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      11.161 -38.128   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      16.239 -34.661   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      18.907 -30.041   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       9.320 -34.493   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      14.906 -21.571   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      13.180 -33.190   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      18.907 -33.121   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0      14.906 -27.731   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.523 -41.157   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      24.241 -23.881   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.572 -16.181   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       5.570 -20.801   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       4.236 -18.491   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      12.238 -18.491   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      20.240 -26.191   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      12.238 -16.951   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.572 -19.261   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      20.240 -27.731   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      15.803 -32.804   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      12.171 -35.659   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      21.574 -33.121   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      18.907 -20.801   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      17.573 -36.971   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       9.472 -32.437   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      13.550 -36.254   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      15.498 -37.852   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   32                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   34                                                            
CONECT   11   35                                                            
CONECT   12   35                                                            
CONECT   13   36                                                            
CONECT   14   37                                                            
CONECT   15   38                                                            
CONECT   16    1   20                                                       
CONECT   17    2   36                                                       
CONECT   18    3   37                                                       
CONECT   19    4   38                                                       
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   47                                                       
CONECT   23   25   39                                                       
CONECT   24   26   40                                                       
CONECT   25   23   46                                                       
CONECT   26   24   48                                                       
CONECT   27   32   41                                                       
CONECT   28   33   42                                                       
CONECT   29   43   79                                                       
CONECT   30   44   80                                                       
CONECT   31   45   97                                                       
CONECT   32    5    6   27                                                  
CONECT   33    7    8   28                                                  
CONECT   34    9   10   49                                                  
CONECT   35   11   12   50                                                  
CONECT   36   13   17   51                                                  
CONECT   37   14   18   52                                                  
CONECT   38   15   19   53                                                  
CONECT   39   23   55   69                                                  
CONECT   40   24   54   68                                                  
CONECT   41   27   56   67                                                  
CONECT   42   28   57   70                                                  
CONECT   43   29   58   71                                                  
CONECT   44   30   65   72                                                  
CONECT   45   31   59   73                                                  
CONECT   46   25   66   81                                                  
CONECT   47   22   67   82                                                  
CONECT   48   26   83   84                                                  
CONECT   49   34   60   75                                                  
CONECT   50   35   61   74                                                  
CONECT   51   36   62   76                                                  
CONECT   52   37   63   78                                                  
CONECT   53   38   64   77                                                  
CONECT   54   40   70   85                                                  
CONECT   55   39   71   86                                                  
CONECT   56   41   68   87                                                  
CONECT   57   42   76   88                                                  
CONECT   58   43   74   89                                                  
CONECT   59   45   77   90                                                  
CONECT   60   49   72   91                                                  
CONECT   61   50   78   92                                                  
CONECT   62   51   69   93                                                  
CONECT   63   52   73   94                                                  
CONECT   64   53   75   95                                                  
CONECT   65   44   96   97                                                  
CONECT   66   46                                                            
CONECT   67   41   47                                                       
CONECT   68   40   56                                                       
CONECT   69   39   62                                                       
CONECT   70   42   54                                                       
CONECT   71   43   55                                                       
CONECT   72   44   60                                                       
CONECT   73   45   63                                                       
CONECT   74   50   58                                                       
CONECT   75   49   64                                                       
CONECT   76   51   57                                                       
CONECT   77   53   59                                                       
CONECT   78   52   61                                                       
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   48                                                            
CONECT   84   48                                                            
CONECT   85   54                                                            
CONECT   86   55                                                            
CONECT   87   56                                                            
CONECT   88   57                                                            
CONECT   89   58                                                            
CONECT   90   59                                                            
CONECT   91   60                                                            
CONECT   92   61                                                            
CONECT   93   62                                                            
CONECT   94   63                                                            
CONECT   95   64                                                            
CONECT   96   65                                                            
CONECT   97   31   65                                                       
MASTER        0    0    0    0    0    0    0    0   97    0  194    0
END

Synonyms

Not Available

Molecular Formula

C₆₅H₁₁₃N₁₃O₁₉

Average Mass

1380.691

Monoisotopic Mass

1379.827568471

IUPAC Name

4-{[1-({1-[(1-{[1-({1-[(1-{[9-(butan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

Traditional Name

4-{[1-({1-[(1-{[2-hydroxy-1-({2-methyl-1-[(2-methyl-1-{[5,8,11-trihydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-9-(sec-butyl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)CC)C(O)=NC(CCC(O)=N)C(O)=NC(CO)C(O)=NC(C(C)C)C(O)=NC(C(C)CC)C(O)=NC1COC(=O)C(CO)N=C(O)C(N=C(O)C(N=C1O)C(C)CC)C(C)C

InChI Identifier

InChI=1S/C65H113N13O19/c1-16-20-21-22-47(82)67-41(27-32(5)6)56(87)68-40(24-26-48(83)84)54(85)70-42(28-33(7)8)57(88)76-51(36(13)17-2)62(93)69-39(23-25-46(66)81)55(86)71-43(29-79)58(89)74-50(35(11)12)61(92)78-52(37(14)18-3)63(94)73-45-31-97-65(96)44(30-80)72-60(91)49(34(9)10)75-64(95)53(38(15)19-4)77-59(45)90/h32-45,49-53,79-80H,16-31H2,1-15H3,(H2,66,81)(H,67,82)(H,68,87)(H,69,93)(H,70,85)(H,71,86)(H,72,91)(H,73,94)(H,74,89)(H,75,95)(H,76,88)(H,77,90)(H,78,92)(H,83,84)

InChI Key

VIINNBFAPVQYLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	2.09	ALOGPS
logP	10.32	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	539.22 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	366.51 m³·mol⁻¹	ChemAxon
Polarizability	147.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588801

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Putisolvin II (MMDBc0020370)

MOL for #<Metabolite:0x00007fdb4ffee2c8>

3D MOL for #<Metabolite:0x00007fdb4ffee2c8>

3D SDF for #<Metabolite:0x00007fdb4ffee2c8>

3D-SDF for #<Metabolite:0x00007fdb4ffee2c8>

PDB for #<Metabolite:0x00007fdb4ffee2c8>

3D PDB for #<Metabolite:0x00007fdb4ffee2c8>

SMILES for #<Metabolite:0x00007fdb4ffee2c8>

INCHI for #<Metabolite:0x00007fdb4ffee2c8>

Structure for #<Metabolite:0x00007fdb4ffee2c8>

3D Structure for #<Metabolite:0x00007fdb4ffee2c8>