NP-MRD: Showing NP-Card for WS79089A (NP0022654)

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Record Information

Version

2.0

Created at

2021-01-06 07:50:50 UTC

Updated at

2021-07-15 17:39:37 UTC

NP-MRD ID

NP0022654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WS79089A

Provided By

NPAtlas

Description

WS79089A is found in Streptosporangium. WS79089A was first documented in 1994 (PMID: 8040066). Based on a literature review very few articles have been published on WS79089A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105363D          

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     RDKit          3D

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M  END


  Mrv1652306242105363D          

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   -3.8272   -4.0424    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -4.2956    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    3.1444    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -3.4323   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -2.4252    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -3.4907   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.7840   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -2.3104   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    3.1478    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.9175   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.5475    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    1.4918    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -0.2859    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.5743   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -1.2683   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    4.0867    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    3.9631    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    1.7606    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -1.4434    0.4691 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  9  3  1  0  0  0  0
 19 13  1  0  0  0  0
 34 28  1  0  0  0  0
 35  4  1  0  0  0  0
 19  8  1  0  0  0  0
 25 15  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  7 40  1  0  0  0  0
 10 41  1  6  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 14 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  6  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC([H])([H])[H])C4=C(C(O[H])=C3C(=O)C2=C([H])C([H])=C1[H])C1=C(O[H])C2=C(C([H])=C1C([H])([H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O9/c1-9-6-10-7-11-8-14(29)18-19(15(11)23(31)16(10)27(34)36-9)25(33)20-21(26(18)35-2)24(32)17-12(22(20)30)4-3-5-13(17)28/h3-5,7,9,14,28-29,31,33H,6,8H2,1-2H3/t9-,14+/m0/s1

> <INCHI_KEY>
HRWPMELFEHBAIH-UHFFFAOYSA-N

> <FORMULA>
C27H20O9

> <MOLECULAR_WEIGHT>
488.448

> <EXACT_MASS>
488.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
49.568341971615524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,10,15,16-tetrahydroxy-8-methoxy-3-methyl-3,4,6,7,9,14-hexahydro-1H-2-oxahexaphene-1,9,14-trione

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
5.03981051

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.390997597220954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.831031551202889

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2414915954013583

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
128.24249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,10,15,16-tetrahydroxy-8-methoxy-3-methyl-3,4,6,7-tetrahydro-2-oxahexaphene-1,9,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
   -2.8724   -3.4692    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.7239    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -1.4873    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -0.3417    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.8946    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.9985    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.2227    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.1571   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.4008   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.7112   -0.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3301   -3.1950    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.6535   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -1.3459   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.3449   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.2051   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.9794   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.0311   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.2298    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.1332   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    2.1637   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    3.2940   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291    2.0323   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    0.8417   -0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9615    0.6542    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.3581   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.1070    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    3.2437    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    1.9797    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    3.1264    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555    3.0787    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861    1.8570    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    0.6720    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0179   -0.5077    0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    0.7640    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.4157    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.5591    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -2.8681    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -4.0424    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -4.2956    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    3.1444    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -3.4323   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -2.4252    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -3.4907   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.7840   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -2.3104   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    3.1478    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.9175   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.5475    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    1.4918    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -0.2859    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.5743   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -1.2683   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    4.0867    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    3.9631    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    1.7606    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -1.4434    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
  9  3  1  0
 19 13  1  0
 34 28  1  0
 35  4  1  0
 19  8  1  0
 25 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
 10 41  1  6
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 18 46  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.872  -3.469   1.240  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.573  -2.724   0.103  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.912  -1.487   0.089  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.653  -0.342   0.179  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.054   0.895   0.168  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.658   0.999   0.061  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.144   2.223   0.048  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.083  -0.157  -0.030  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.542  -1.401  -0.014  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.165  -2.711  -0.029  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.330  -3.195   1.283  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.476  -2.654  -0.677  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.166  -1.346  -0.496  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.542  -1.345  -0.619  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.291  -0.205  -0.532  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.633   0.979  -0.312  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.238   1.031  -0.178  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.715   2.230   0.040  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.521  -0.133  -0.272  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.437   2.164  -0.228  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.947   3.294  -0.031  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.829   2.032  -0.374  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.530   0.842  -0.260  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.962   0.654   1.178  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.740  -0.358  -0.685  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.845   2.107   0.264  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.356   3.244   0.258  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.328   1.980   0.375  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.082   3.126   0.466  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.455   3.079   0.571  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.086   1.857   0.585  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.340   0.672   0.493  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.018  -0.508   0.512  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.957   0.764   0.389  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.116  -0.416   0.290  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.631  -1.559   0.297  0.00  0.00           O+0
HETATM   37  H   UNK     0      -3.033  -2.868   2.156  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.827  -4.042   1.028  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.136  -4.296   1.458  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.457   3.144   0.088  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.477  -3.432  -0.571  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.199  -2.425   1.873  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.122  -3.491  -0.343  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.361  -2.784  -1.790  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.045  -2.310  -0.795  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.040   3.148   0.148  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.477   0.918  -0.866  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.097   0.548   1.838  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.634   1.492   1.487  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.586  -0.286   1.193  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.958  -0.574  -1.763  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.053  -1.268  -0.124  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.570   4.087   0.454  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.075   3.963   0.644  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.169   1.761   0.666  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.809  -1.443   0.469  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   40                                                       
CONECT    8    6    9   19                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   12   41                                             
CONECT   11   10   42                                                       
CONECT   12   10   13   43   44                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   46                                                       
CONECT   19   17   13    8                                                  
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   47                                             
CONECT   24   23   48   49   50                                             
CONECT   25   23   15   51   52                                             
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   53                                                  
CONECT   30   29   31   54                                                  
CONECT   31   30   32   55                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   56                                                       
CONECT   34   32   35   28                                                  
CONECT   35   34   36    4                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   18                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   33                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

RDKit          3D

56 61  0  0  0  0  0  0  0  0999 V2000
   -2.8724   -3.4692    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.7239    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -1.4873    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -0.3417    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.8946    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.9985    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.2227    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.1571   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.4008   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.7112   -0.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3301   -3.1950    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.6535   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -1.3459   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.3449   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.2051   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.9794   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.0311   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.2298    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.1332   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    2.1637   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    3.2940   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291    2.0323   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    0.8417   -0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9615    0.6542    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.3581   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.1070    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    3.2437    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    1.9797    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    3.1264    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555    3.0787    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861    1.8570    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    0.6720    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0179   -0.5077    0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    0.7640    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.4157    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.5591    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -2.8681    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -4.0424    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -4.2956    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    3.1444    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -3.4323   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -2.4252    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -3.4907   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.7840   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -2.3104   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    3.1478    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.9175   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.5475    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    1.4918    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -0.2859    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.5743   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -1.2683   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    4.0867    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    3.9631    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    1.7606    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092   -1.4434    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
  9  3  1  0
 19 13  1  0
 34 28  1  0
 35  4  1  0
 19  8  1  0
 25 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
 10 41  1  6
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 18 46  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₀O₉

Average Mass

488.4480 Da

Monoisotopic Mass

488.11073 Da

IUPAC Name

7,10,15,16-tetrahydroxy-8-methoxy-3-methyl-3,4,6,7,9,14-hexahydro-1H-2-oxahexaphene-1,9,14-trione

Traditional Name

7,10,15,16-tetrahydroxy-8-methoxy-3-methyl-3,4,6,7-tetrahydro-2-oxahexaphene-1,9,14-trione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=C(O)C2=C1C(O)CC1=CC3=C(C(=O)OC(C)C3)C(O)=C21

InChI Identifier

InChI=1S/C27H20O9/c1-9-6-10-7-11-8-14(29)18-19(15(11)23(31)16(10)27(34)36-9)25(33)20-21(26(18)35-2)24(32)17-12(22(20)30)4-3-5-13(17)28/h3-5,7,9,14,28-29,31,33H,6,8H2,1-2H3

InChI Key

HRWPMELFEHBAIH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptosporangium	NPAtlas	8040066

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
1,4-anthraquinone
9,10-anthraquinone
Naphthopyranone
Phenanthrene
Naphthopyran
Anthracene
1-naphthol
2-benzopyran
Isochromane
Benzopyran
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Pyran
Vinylogous acid
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	5.04	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	128.24 m³·mol⁻¹	ChemAxon
Polarizability	49.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008064

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

139333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsurumi Y, Ohhata N, Iwamoto T, Shigematsu N, Sakamoto K, Nishikawa M, Kiyoto S, Okuhara M: WS79089A, B and C, new endothelin converting enzyme inhibitors isolated from Streptosporangium roseum. No. 79089. Taxonomy, fermentation, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 1994 Jun;47(6):619-30. doi: 10.7164/antibiotics.47.619. [PubMed:8040066 ]

Showing NP-Card for WS79089A (NP0022654)

MOL for NP0022654 (WS79089A)

3D MOL for NP0022654 (WS79089A)

3D SDF for NP0022654 (WS79089A)

3D-SDF for NP0022654 (WS79089A)

PDB for NP0022654 (WS79089A)

3D PDB for NP0022654 (WS79089A)

SMILES for NP0022654 (WS79089A)

INCHI for NP0022654 (WS79089A)

Structure for NP0022654 (WS79089A)

3D Structure for NP0022654 (WS79089A)