MiMeDB: Showing metabocard for Altromycin I (MMDBc0003051)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:11:45 UTC

Update Date

2022-08-31 06:20:26 UTC

Metabolite ID

MMDBc0003051

Metabolite Identification

Common Name

Altromycin I

Description

10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241510572D          

 50 56  0  0  0  0            999 V2000
   -1.3841   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END


  Mrv1533004241510572D          

 50 56  0  0  0  0            999 V2000
   -1.3841   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003051

> <DATABASE_NAME>
MIME

> <SMILES>
COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(O)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H43NO12/c1-15-30(41)23(45-8)13-26(47-15)49-35-16(2)46-24(14-36(35,4)38(6)7)18-9-10-19-27(32(18)43)33(44)28-20(31(19)42)11-21(39)29-22(40)12-25(48-34(28)29)37(5)17(3)50-37/h9-12,15-17,23-24,26,30,35,39,41,43H,13-14H2,1-8H3

> <INCHI_KEY>
WVVDREBPCDZKDW-UHFFFAOYSA-N

> <FORMULA>
C37H43NO12

> <MOLECULAR_WEIGHT>
693.746

> <EXACT_MASS>
693.278525829

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05647866959833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.1441562646203973

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.187805790711225

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.393226914700363

> <JCHEM_PKA_STRONGEST_BASIC>
8.075398373437144

> <JCHEM_POLAR_SURFACE_AREA>
173.82

> <JCHEM_REFRACTIVITY>
180.1677

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.584  -3.577   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.071  -3.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.567  -5.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.945  -5.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.449  -7.070   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.473  -3.577   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.490  -5.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.610  -7.536   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.244  -8.009   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.807  -8.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.442  -8.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.059   2.534   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.441  -8.234   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.071  -7.943   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.080  -9.107   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.576  -6.488   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.088  -6.197   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   24   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   21   39                                                  
CONECT   39   38   18   40                                                  
CONECT   40   39                                                            
CONECT   41   32   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   41   45                                                  
CONECT   45   44                                                            
CONECT   46    5   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₄₃NO₁₂

Average Mass

693.746

Monoisotopic Mass

693.278525829

IUPAC Name

10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

Traditional Name

10-[4-(dimethylamino)-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl]-2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-1-oxatetraphene-4,7,12-trione

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2(C)N(C)C)C2=CC=C3C(=O)C4=CC(O)=C5C(=O)C=C(OC5=C4C(=O)C3=C2O)C2(C)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C37H43NO12/c1-15-30(41)23(45-8)13-26(47-15)49-35-16(2)46-24(14-36(35,4)38(6)7)18-9-10-19-27(32(18)43)33(44)28-20(31(19)42)11-21(39)29-22(40)12-25(48-34(28)29)37(5)17(3)50-37/h9-12,15-17,23-24,26,30,35,39,41,43H,13-14H2,1-8H3

InChI Key

WVVDREBPCDZKDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.39	ChemAxon
pKa (Strongest Basic)	8.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	180.17 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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	Actinobacteria	1	Human ; Human feces; Human saliva; Human urine; Human supragingival plaque; Human sputum; Human subgingival plaque	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

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

5488697

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 Altromycin I (MMDBc0003051)

MOL for #<Metabolite:0x00007fece15dd268>

3D MOL for #<Metabolite:0x00007fece15dd268>

3D SDF for #<Metabolite:0x00007fece15dd268>

3D-SDF for #<Metabolite:0x00007fece15dd268>

PDB for #<Metabolite:0x00007fece15dd268>

3D PDB for #<Metabolite:0x00007fece15dd268>

SMILES for #<Metabolite:0x00007fece15dd268>

INCHI for #<Metabolite:0x00007fece15dd268>

Structure for #<Metabolite:0x00007fece15dd268>

3D Structure for #<Metabolite:0x00007fece15dd268>