NP-MRD: Showing NP-Card for Dioschrin (NP0013331)

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Record Information

Version

2.0

Created at

2021-01-05 22:43:36 UTC

Updated at

2021-07-15 17:14:11 UTC

NP-MRD ID

NP0013331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dioschrin

Provided By

NPAtlas

Description

Dioschrin is found in Alternaria sp. Dioschrin was first documented in 2014 (PMID: 25265160). Based on a literature review very few articles have been published on Dioschrin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119353D          

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M  END

     RDKit          3D

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 11 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 41 67  1  0
 42 68  1  0
 44 69  1  0
 44 70  1  0
 44 71  1  0
 45 72  1  0
 47 73  1  0
M  END


  Mrv1652306242119353D          

 73 77  0  0  0  0            999 V2000
    0.3618    1.1706   -2.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    1.4771   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.4248   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -0.6895   -1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    0.8407    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    0.9226    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.3350    2.2505 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.3385    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.6177    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.1969    0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -2.2655    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -1.6584    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -2.3517   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -1.8546   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -2.5906   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -2.0778   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -2.8941   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -0.8380   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115   -0.0943   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    1.1556    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.6085   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.1272    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.2671    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -0.4105    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.2560    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.4551    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.2886    3.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.7347    1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    3.7852    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    1.4563    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.5566    3.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    1.8717    2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.7872    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.1838    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    2.6998    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.2636    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    1.0511   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.6198   -2.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.0656   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    0.0194   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    0.8922   -3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.8800   -2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238   -1.7119   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532   -2.6970   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -1.6921   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.7929   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.8157    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    2.1050   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    0.5111   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.6872   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -3.0972    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -3.2484   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -3.5674   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5089   -2.4259   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751   -2.9316   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097   -3.9539   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374   -0.4091   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    1.5188    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    3.4289    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    3.8344    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    4.6897    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    1.9256    4.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    2.2863    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2062    2.6264    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    2.1458    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    3.7966    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.8577   -4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931   -0.9099   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9469   -2.0706   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163   -3.4677   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951   -3.1217   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -2.3766    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -1.4651    1.7234 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 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
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 36  5  1  0  0  0  0
 46 39  1  0  0  0  0
 25  8  1  0  0  0  0
 24 12  1  0  0  0  0
 21 14  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
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 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 31 62  1  0  0  0  0
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 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 41 67  1  0  0  0  0
 42 68  1  0  0  0  0
 44 69  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 45 72  1  0  0  0  0
 47 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(C(=O)C2=C(O[H])C([H])=C(C([H])=C2O[H])C([H])([H])[H])C(C(=O)OC([H])([H])[H])=C1SC1=C(O[H])C([H])=C2OC3=C([H])C(=C([H])C(O[H])=C3C(=O)C2=C1C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O13S/c1-12-6-14(34)22(15(35)7-12)28(39)24-19(43-3)10-17(37)30(26(24)32(41)44-4)47-31-18(38)11-21-25(27(31)33(42)45-5)29(40)23-16(36)8-13(2)9-20(23)46-21/h6-11,34-38H,1-5H3

> <INCHI_KEY>
PPQIFFLSOGIRFI-UHFFFAOYSA-N

> <FORMULA>
C33H26O13S

> <MOLECULAR_WEIGHT>
662.62

> <EXACT_MASS>
662.109412071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91667582518308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
7.916041554

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.314903239819386

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3749262394771335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.743126837431445

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
170.5766

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.3618    1.1706   -2.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    1.4771   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.4248   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -0.6895   -1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    0.8407    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    0.9226    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.3350    2.2505 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.3385    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.6177    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.1969    0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -2.2655    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -1.6584    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -2.3517   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -1.8546   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -2.5906   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -2.0778   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -2.8941   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -0.8380   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115   -0.0943   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    1.1556    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.6085   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.1272    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.2671    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -0.4105    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.2560    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.4551    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.2886    3.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.7347    1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    3.7852    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255    1.4563    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.5566    3.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    1.8717    2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.7872    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.1838    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1315    2.6998    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.2636    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    1.0511   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.6198   -2.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.0656   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    0.0194   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    0.8922   -3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.8800   -2.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238   -1.7119   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532   -2.6970   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -1.6921   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.7929   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.8157    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    2.1050   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    0.5111   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.6872   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -3.0972    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -3.2484   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -3.5674   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5089   -2.4259   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751   -2.9316   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097   -3.9539   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374   -0.4091   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    1.5188    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    3.4289    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    3.8344    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    4.6897    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    1.9256    4.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    2.2863    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2062    2.6264    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    2.1458    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    3.7966    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.8577   -4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931   -0.9099   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9469   -2.0706   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163   -3.4677   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951   -3.1217   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -2.3766    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -1.4651    1.7234 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
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  6 30  1  0
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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       0.362   1.171  -2.654  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.384   1.477  -1.495  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.071   0.425  -0.821  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.948  -0.690  -1.310  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.828   0.841   0.361  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.352   0.923   1.639  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.140   0.335   2.251  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.410  -0.339   1.360  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.290  -1.618   0.789  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.018  -2.197   0.902  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.328  -2.265   0.175  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.577  -1.658   0.097  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.533  -2.352  -0.491  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.739  -1.855  -0.580  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.760  -2.591  -1.190  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.052  -2.078  -1.281  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.130  -2.894  -1.898  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.326  -0.838  -0.771  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.311  -0.094  -0.160  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.561   1.156   0.366  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.018  -0.609  -0.068  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.013   0.127   0.549  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.205   1.267   1.034  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.731  -0.411   0.641  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.691   0.256   1.265  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.917   1.455   2.015  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.391   1.289   3.248  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.723   2.735   1.668  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.014   3.785   2.643  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.225   1.456   2.632  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.752   1.557   3.934  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.475   1.872   2.386  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.974   1.787   1.114  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.250   2.184   0.749  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.131   2.700   1.705  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.122   1.264   0.120  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.757   1.051  -1.185  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.454   1.620  -2.230  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.867   0.066  -1.216  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.691   0.019  -2.314  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.469   0.892  -3.379  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.752  -0.880  -2.399  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.924  -1.712  -1.327  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.053  -2.697  -1.311  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.115  -1.692  -0.218  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.067  -0.793  -0.151  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.271  -0.816   0.989  0.00  0.00           O+0
HETATM   48  H   UNK     0       0.599   2.105  -3.188  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.240   0.511  -3.354  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.321   0.687  -2.387  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.223  -3.097   0.540  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.203  -3.248  -0.266  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.542  -3.567  -1.591  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.509  -2.426  -2.817  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.975  -2.932  -1.154  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.810  -3.954  -2.030  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.337  -0.409  -0.823  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.521   1.519   0.298  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.946   3.429   3.147  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.199   3.834   3.371  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.207   4.690   2.079  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.324   1.926   4.679  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.130   2.286   3.148  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.206   2.626   1.350  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.018   2.146   2.657  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.955   3.797   1.934  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.079   0.858  -4.174  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.393  -0.910  -3.254  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.947  -2.071  -0.999  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.916  -3.468  -0.500  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.295  -3.122  -2.276  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.274  -2.377   0.636  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.473  -1.465   1.723  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   51                                                       
CONECT   11    9   12   52                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   57                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   58                                                       
CONECT   21   19   22   14                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   12                                                  
CONECT   25   24   26    8                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   59   60   61                                             
CONECT   30    6   31   32                                                  
CONECT   31   30   62                                                       
CONECT   32   30   33   63                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   64   65   66                                             
CONECT   36   33   37    5                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   46                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   67                                                       
CONECT   42   40   43   68                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   69   70   71                                             
CONECT   45   43   46   72                                                  
CONECT   46   45   47   39                                                  
CONECT   47   46   73                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   44                                                            
CONECT   70   44                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   47                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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   -4.1303    2.2863    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2062    2.6264    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    2.1458    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    3.7966    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.8577   -4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931   -0.9099   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9469   -2.0706   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163   -3.4677   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951   -3.1217   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -2.3766    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -1.4651    1.7234 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 36  5  1  0
 46 39  1  0
 25  8  1  0
 24 12  1  0
 21 14  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 41 67  1  0
 42 68  1  0
 44 69  1  0
 44 70  1  0
 44 71  1  0
 45 72  1  0
 47 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid	Generator
Methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulphanyl}-3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate	Generator
Methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulphanyl}-3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid	Generator

Chemical Formula

C₃₃H₂₆O₁₃S

Average Mass

662.6200 Da

Monoisotopic Mass

662.10941 Da

IUPAC Name

methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate

Traditional Name

methyl 2-{[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C(=O)C2=C(O)C=C(C)C=C2O)C(OC)=CC(O)=C1SC1=C(O)C=C2OC3=C(C(O)=CC(C)=C3)C(=O)C2=C1C(=O)OC

InChI Identifier

InChI=1S/C33H26O13S/c1-12-6-14(34)22(15(35)7-12)28(39)24-19(43-3)10-17(37)30(26(24)32(41)44-4)47-31-18(38)11-21-25(27(31)33(42)45-5)29(40)23-16(36)8-13(2)9-20(23)46-21/h6-11,34-38H,1-5H3

InChI Key

PPQIFFLSOGIRFI-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
Alternaria sp.	NPAtlas	25265160

Chemical Taxonomy

Classification

Not classified

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	4.23	ALOGPS
logP	7.92	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.58 m³·mol⁻¹	ChemAxon
Polarizability	66.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006209

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58121069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101888813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai S, King JB, Du L, Powell DR, Cichewicz RH: Bioactive sulfur-containing sulochrin dimers and other metabolites from an Alternaria sp. isolate from a Hawaiian soil sample. J Nat Prod. 2014 Oct 24;77(10):2280-7. doi: 10.1021/np5005449. Epub 2014 Sep 29. [PubMed:25265160 ]

Showing NP-Card for Dioschrin (NP0013331)

MOL for NP0013331 (Dioschrin)

3D MOL for NP0013331 (Dioschrin)

3D SDF for NP0013331 (Dioschrin)

3D-SDF for NP0013331 (Dioschrin)

PDB for NP0013331 (Dioschrin)

3D PDB for NP0013331 (Dioschrin)

SMILES for NP0013331 (Dioschrin)

INCHI for NP0013331 (Dioschrin)

Structure for NP0013331 (Dioschrin)

3D Structure for NP0013331 (Dioschrin)