MiMeDB: Showing metabocard for Doramectin (MMDBc0010584)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:42:41 UTC

Update Date

2022-08-31 06:31:57 UTC

Metabolite ID

MMDBc0010584

Metabolite Identification

Common Name

Doramectin

Description

Based on a literature review very few articles have been published on (1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,14'Z,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104422D          

 85 92  0  0  1  0            999 V2000
    0.3254   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0803   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152104422D          

 85 92  0  0  1  0            999 V2000
    0.3254   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9758   -6.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -4.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -6.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5893   -2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -0.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328    0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -6.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -4.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -6.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -5.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -3.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -6.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -0.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  2  0  0  0  0
 27  1  1  0  0  0  0
 27 13  1  0  0  0  0
 28  2  1  0  0  0  0
 28 17  2  0  0  0  0
 29  3  1  6  0  0  0
 29 19  1  0  0  0  0
 30  4  1  0  0  0  0
 30 21  2  0  0  0  0
 31  5  1  1  0  0  0
 32  6  1  1  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 34 26  1  0  0  0  0
 35 18  1  0  0  0  0
 35 22  1  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 21  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 43 38  1  0  0  0  0
 44 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 33  1  1  0  0  0
 46 32  1  0  0  0  0
 46 39  1  0  0  0  0
 47 42  1  0  0  0  0
 48 37  1  0  0  0  0
 49 20  1  0  0  0  0
 49 25  1  0  0  0  0
 50 34  1  0  0  0  0
 50 37  1  0  0  0  0
 50 47  1  0  0  0  0
 42 51  1  1  0  0  0
 43 52  1  6  0  0  0
 53 48  2  0  0  0  0
 50 54  1  6  0  0  0
 55  7  1  0  0  0  0
 38 55  1  1  0  0  0
 56  8  1  0  0  0  0
 39 56  1  1  0  0  0
 57 26  1  0  0  0  0
 57 47  1  0  0  0  0
 58 31  1  0  0  0  0
 58 40  1  0  0  0  0
 59 32  1  0  0  0  0
 59 41  1  0  0  0  0
 60 36  1  0  0  0  0
 60 48  1  0  0  0  0
 41 61  1  6  0  0  0
 44 61  1  6  0  0  0
 40 62  1  1  0  0  0
 62 46  1  0  0  0  0
 63 35  1  0  0  0  0
 49 63  1  6  0  0  0
 64 45  1  0  0  0  0
 64 49  1  0  0  0  0
 65 12  1  0  0  0  0
 66 13  1  0  0  0  0
 67 16  1  0  0  0  0
 68 17  1  0  0  0  0
 69 27  1  0  0  0  0
 29 70  1  1  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 35 73  1  1  0  0  0
 36 74  1  1  0  0  0
 37 75  1  1  0  0  0
 38 76  1  6  0  0  0
 39 77  1  6  0  0  0
 40 78  1  1  0  0  0
 41 79  1  1  0  0  0
 42 80  1  6  0  0  0
 43 81  1  1  0  0  0
 44 82  1  6  0  0  0
 45 83  1  6  0  0  0
 84 46  1  0  0  0  0
 47 85  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010584

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C(C)\[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)C([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)C([H])(C)\C([H])=C([H])/C([H])=C2CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])(C4CCCCC4)[C@@]([H])(C)C=C1)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12-,28-17-,34-16+/t27?,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46?,47+,49+,50+/m0/s1

> <INCHI_KEY>
QLFZZSKTJWDQOS-JXDPPFPZSA-N

> <FORMULA>
C50H74O14

> <MOLECULAR_WEIGHT>
899.128

> <EXACT_MASS>
898.507857063

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.48521704249504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,14'Z,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
6.273844352333334

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097735979488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904935832085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134180017

> <JCHEM_POLAR_SURFACE_AREA>
170.05999999999997

> <JCHEM_REFRACTIVITY>
238.57960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,14'Z,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <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       0.607  -3.762   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.693  -4.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.237   2.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.645   2.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.822 -11.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.109  -8.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.368 -11.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.112  -3.861   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.083  -2.730   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.632  -1.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.563  -2.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.075   0.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.462  -1.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.660  -0.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.591  -1.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.166   1.756   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.892  -2.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.021  -1.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.744   3.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.224   3.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.236   4.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.634   1.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.180  -8.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.041  -4.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.703   2.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.347   1.482   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.510  -2.514   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.449  -3.213   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.716   2.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.221   2.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.941 -10.471   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.753  -7.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.139  -0.340   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.624   2.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.606   0.121   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.183   2.754   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.019   4.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.536  -9.855   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.517  -4.478   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.705  -7.915   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.078  -5.095   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.352   1.696   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.417 -10.912   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.910  -3.156   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.168   0.854   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.873  -5.976   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.816   1.813   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.735   4.524   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.675   1.804   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.150   3.201   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.018   0.307   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.773 -12.410   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.040   6.034   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.342   4.513   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.012 -10.295   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.636  -3.421   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.702   0.750   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.585  -8.973   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.722  -6.593   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.135   3.883   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.554  -4.654   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.349  -6.417   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.127   0.365   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.647   0.610   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0      -1.582  -0.255   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.849  -2.193   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.656   2.147   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.700  -3.987   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.412  -1.266   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.688   1.099   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.297 -11.969   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.229  -7.475   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.602  -1.053   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.684   4.211   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.015   6.013   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.892 -11.353   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.993  -4.919   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.061  -9.414   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.198  -6.152   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.887   1.578   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.474 -12.032   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.266  -1.657   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.619  -0.585   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.397  -5.536   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.686   3.084   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   55                                                            
CONECT    8   56                                                            
CONECT    9   10   11                                                       
CONECT   10    9   14                                                       
CONECT   11    9   15                                                       
CONECT   12   13   16   65                                                  
CONECT   13   12   27   66                                                  
CONECT   14   10   33                                                       
CONECT   15   11   33                                                       
CONECT   16   12   34   67                                                  
CONECT   17   18   28   68                                                  
CONECT   18   17   35                                                       
CONECT   19   20   29                                                       
CONECT   20   19   49                                                       
CONECT   21   30   37                                                       
CONECT   22   35   36                                                       
CONECT   23   38   40                                                       
CONECT   24   39   41                                                       
CONECT   25   36   49                                                       
CONECT   26   34   57                                                       
CONECT   27    1   13   44   69                                             
CONECT   28    2   17   44                                                  
CONECT   29    3   19   45   70                                             
CONECT   30    4   21   42                                                  
CONECT   31    5   43   58   71                                             
CONECT   32    6   46   59   72                                             
CONECT   33   14   15   45                                                  
CONECT   34   16   26   50                                                  
CONECT   35   18   22   63   73                                             
CONECT   36   22   25   60   74                                             
CONECT   37   21   48   50   75                                             
CONECT   38   23   43   55   76                                             
CONECT   39   24   46   56   77                                             
CONECT   40   23   58   62   78                                             
CONECT   41   24   59   61   79                                             
CONECT   42   30   47   51   80                                             
CONECT   43   31   38   52   81                                             
CONECT   44   27   28   61   82                                             
CONECT   45   29   33   64   83                                             
CONECT   46   32   39   62   84                                             
CONECT   47   42   50   57   85                                             
CONECT   48   37   53   60                                                  
CONECT   49   20   25   63   64                                             
CONECT   50   34   37   47   54                                             
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53   48                                                            
CONECT   54   50                                                            
CONECT   55    7   38                                                       
CONECT   56    8   39                                                       
CONECT   57   26   47                                                       
CONECT   58   31   40                                                       
CONECT   59   32   41                                                       
CONECT   60   36   48                                                       
CONECT   61   41   44                                                       
CONECT   62   40   46                                                       
CONECT   63   35   49                                                       
CONECT   64   45   49                                                       
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  184    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₄O₁₄

Average Mass

899.128

Monoisotopic Mass

898.507857063

IUPAC Name

(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,14'Z,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C)\[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)C([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)C([H])(C)\C([H])=C([H])/C([H])=C2CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])(C4CCCCC4)[C@@]([H])(C)C=C1)[C@]23O

InChI Identifier

InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12-,28-17-,34-16+/t27?,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46?,47+,49+,50+/m0/s1

InChI Key

QLFZZSKTJWDQOS-JXDPPFPZSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	4.31	ALOGPS
logP	6.27	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	170.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	238.58 m³·mol⁻¹	ChemAxon
Polarizability	100.49 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	31557052

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Doramectin (MMDBc0010584)

MOL for #<Metabolite:0x00007f46d71fdf18>

3D MOL for #<Metabolite:0x00007f46d71fdf18>

3D SDF for #<Metabolite:0x00007f46d71fdf18>

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Structure for #<Metabolite:0x00007f46d71fdf18>

3D Structure for #<Metabolite:0x00007f46d71fdf18>