NP-MRD: Showing NP-Card for epicorazine B (NP0043076)

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Record Information

Version

2.0

Created at

2021-06-21 00:34:44 UTC

Updated at

2021-06-30 00:18:33 UTC

NP-MRD ID

NP0043076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epicorazine B

Provided By

JEOL Database JEOL Logo

Description

Epicorazine B belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. epicorazine B is found in Epicoccum nigrum 751-5 and Kandelia candel. epicorazine B was first documented in 2006 (PMID: 16550228). Based on a literature review very few articles have been published on Epicorazine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 44 49  0  0  0  0            999 V2000
    4.2610    2.4882   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    1.3558   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.2927   -3.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9812   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.4698   -1.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3668   -2.6510   -2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3987   -1.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4076    0.9570   -1.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1995    1.8112   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3765    0.8340   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7768    0.8818    1.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.7448    2.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.2959    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1550   -2.3747    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2904   -1.9862   -0.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -2.5587    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -3.7649    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -1.6648    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.3783    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.2884    0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3911    1.6003    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4602   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8254   -0.1835    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9782   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.0022   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.6399   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.7715   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.5001   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.6030   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.7407   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.7274   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -2.9868   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.3700   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.8930   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.1155   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7271   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.3767    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -3.3852    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -2.3844   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -2.1161    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.2377    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.3979    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.9938    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -0.1145   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
 24 10  1  0  0  0  0
  7 33  1  6  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
 23 13  1  0  0  0  0
 28 10  1  0  0  0  0
  8  2  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 15  1  0  0  0  0
  2  3  1  0  0  0  0
 28 26  1  0  0  0  0
  3  4  2  0  0  0  0
 26 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
 22 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 10  9  1  6  0  0  0
 16 17  2  0  0  0  0
 24 25  2  0  0  0  0
  2  1  2  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 20 21  1  0  0  0  0
 26 27  2  0  0  0  0
 15 39  1  6  0  0  0
  7 28  1  0  0  0  0
 22 44  1  6  0  0  0
  5  6  1  0  0  0  0
  8 34  1  1  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  1  0  0  0
  6 32  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  1  0  0  0
 21 43  1  0  0  0  0
M  END

     RDKit          3D

 44 49  0  0  0  0  0  0  0  0999 V2000
    4.2610    2.4882   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    1.3558   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.2927   -3.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9812   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.4698   -1.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3668   -2.6510   -2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3987   -1.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4076    0.9570   -1.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1995    1.8112   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.8340   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7768    0.8818    1.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.7448    2.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.2959    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1550   -2.3747    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.9862   -0.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -2.5587    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -3.7649    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -1.6648    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.3783    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.2884    0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3911    1.6003    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4602   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8254   -0.1835    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9782   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.0022   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.6399   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.7715   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.5001   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.6030   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.7407   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.7274   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -2.9868   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.3700   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.8930   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.1155   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7271   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.3767    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -3.3852    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -2.3844   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1889    0.2377    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5181   -0.1145   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
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 13 12  1  0
 23 13  1  0
 28 10  1  0
  8  2  1  0
 13 14  1  1
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 22 23  1  0
 22 15  1  0
  2  3  1  0
 28 26  1  0
  3  4  2  0
 26 13  1  0
  4  5  1  0
  5  7  1  0
 22 20  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 10  9  1  6
 16 17  2  0
 24 25  2  0
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 11 12  1  0
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M  END


  Mrv1652306212102343D          

 44 49  0  0  0  0            999 V2000
    4.2610    2.4882   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    1.3558   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.2927   -3.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9812   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.4698   -1.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3668   -2.6510   -2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3987   -1.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4076    0.9570   -1.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1995    1.8112   -1.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3765    0.8340   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7768    0.8818    1.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.7448    2.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1550   -2.3747    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4077   -0.3783    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.2884    0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3911    1.6003    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4602   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8254   -0.1835    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9782   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.0022   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7494   -0.5001   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.6030   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.7407   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.7274   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 10  1  0  0  0  0
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 28 10  1  0  0  0  0
  8  2  1  0  0  0  0
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  2  1  2  0  0  0  0
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  9  8  1  0  0  0  0
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 26 27  2  0  0  0  0
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  7 28  1  0  0  0  0
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  5  6  1  0  0  0  0
  8 34  1  1  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  1  0  0  0
  6 32  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  1  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@@]2([H])C([H])([H])[C@@]34SS[C@@]5(N(C3=O)[C@@]3([H])[C@]([H])(C(=O)C([H])=C([H])[C@]3([H])O[H])C5([H])[H])C(=O)N4[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8+,11-,12-,13-,14-,17+,18+/m0/s1

> <INCHI_KEY>
RCODXLGTKJXDNC-ODWYQEHYSA-N

> <FORMULA>
C18H16N2O6S2

> <MOLECULAR_WEIGHT>
420.45

> <EXACT_MASS>
420.044978591

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46345462385795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5S,9R,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosa-6,16-diene-2,8,12,18-tetrone

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.20925205266666647

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.337668484640776

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752888237855025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178059655243339

> <JCHEM_POLAR_SURFACE_AREA>
115.21999999999998

> <JCHEM_REFRACTIVITY>
101.945

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,9R,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosa-6,16-diene-2,8,12,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 49  0  0  0  0  0  0  0  0999 V2000
    4.2610    2.4882   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    1.3558   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.2927   -3.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9812   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.4698   -1.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3668   -2.6510   -2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3987   -1.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4076    0.9570   -1.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1995    1.8112   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.8340   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7768    0.8818    1.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.7448    2.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.2959    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1550   -2.3747    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.9862   -0.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -2.5587    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -3.7649    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -1.6648    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.3783    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.2884    0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3911    1.6003    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4602   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8254   -0.1835    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9782   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.0022   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.6399   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.7715   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.5001   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.6030   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.7407   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.7274   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -2.9868   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.3700   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.8930   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.1155   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7271   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.3767    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -3.3852    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -2.3844   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -2.1161    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.2377    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.3979    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.9938    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -0.1145   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 10 11  1  0
 24 10  1  0
  7 33  1  6
  7  8  1  0
 13 12  1  0
 23 13  1  0
 28 10  1  0
  8  2  1  0
 13 14  1  1
 14 15  1  0
 22 23  1  0
 22 15  1  0
  2  3  1  0
 28 26  1  0
  3  4  2  0
 26 13  1  0
  4  5  1  0
  5  7  1  0
 22 20  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 10  9  1  6
 16 17  2  0
 24 25  2  0
  2  1  2  0
 11 12  1  0
  9  8  1  0
 20 21  1  0
 26 27  2  0
 15 39  1  6
  7 28  1  0
 22 44  1  6
  5  6  1  0
  8 34  1  1
  9 35  1  0
  9 36  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
 14 37  1  0
 14 38  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       4.261   2.488  -3.068  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.243   1.356  -2.604  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.141   0.293  -3.142  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.985  -0.981  -2.737  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.879  -1.470  -1.832  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.367  -2.651  -2.433  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.777  -0.399  -1.736  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.408   0.957  -1.419  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.200   1.811  -1.039  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.377   0.834  -0.190  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.777   0.882   1.607  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.665  -0.745   2.260  0.00  0.00           S+0
HETATM   13  C   UNK     0      -0.098  -1.296   0.671  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.155  -2.375   0.895  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.290  -1.986  -0.067  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.623  -2.559   0.355  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.849  -3.765   0.287  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.666  -1.665   0.902  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.408  -0.378   1.161  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.099   0.288   0.904  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.391   1.600   0.431  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.243  -0.460  -0.139  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.825  -0.184   0.049  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.167   0.978  -0.329  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.770   2.002  -0.630  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.064  -1.640  -0.310  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.395  -2.772  -0.646  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.749  -0.500  -0.716  0.00  0.00           N+0
HETATM   29  H   UNK     0       5.914   0.603  -3.835  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.669  -1.741  -3.111  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.286  -1.727  -0.848  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.663  -2.987  -1.836  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.228  -0.370  -2.690  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.080   0.893  -0.551  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.653   2.115  -1.941  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.481   2.727  -0.509  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.536  -2.377   1.924  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.789  -3.385   0.684  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.063  -2.384  -1.065  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.629  -2.116   1.117  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.189   0.238   1.602  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.567   0.398   1.856  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.552   1.994   0.108  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.518  -0.115  -1.145  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    8    3    1                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    7    6   31                                             
CONECT    6    5   32                                                       
CONECT    7   33    8    5   28                                             
CONECT    8    7    2    9   34                                             
CONECT    9   10    8   35   36                                             
CONECT   10   11   24   28    9                                             
CONECT   11   10   12                                                       
CONECT   12   13   11                                                       
CONECT   13   12   23   14   26                                             
CONECT   14   13   15   37   38                                             
CONECT   15   14   22   16   39                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20   41                                                  
CONECT   20   22   19   21   42                                             
CONECT   21   20   43                                                       
CONECT   22   23   15   20   44                                             
CONECT   23   24   13   22                                                  
CONECT   24   23   10   25                                                  
CONECT   25   24                                                            
CONECT   26   28   13   27                                                  
CONECT   27   26                                                            
CONECT   28   10   26    7                                                  
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

RDKit          3D

44 49  0  0  0  0  0  0  0  0999 V2000
    4.2610    2.4882   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    1.3558   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.2927   -3.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.9812   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.4698   -1.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3668   -2.6510   -2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3987   -1.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4076    0.9570   -1.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1995    1.8112   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.8340   -0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7768    0.8818    1.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.7448    2.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.2959    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1550   -2.3747    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.9862   -0.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6230   -2.5587    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -3.7649    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -1.6648    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.3783    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.2884    0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3911    1.6003    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4602   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8254   -0.1835    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9782   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.0022   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.6399   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.7715   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.5001   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.6030   -3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.7407   -3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.7274   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -2.9868   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.3700   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.8930   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.1155   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7271   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.3767    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -3.3852    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -2.3844   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -2.1161    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.2377    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.3979    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.9938    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -0.1145   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 10 11  1  0
 24 10  1  0
  7 33  1  6
  7  8  1  0
 13 12  1  0
 23 13  1  0
 28 10  1  0
  8  2  1  0
 13 14  1  1
 14 15  1  0
 22 23  1  0
 22 15  1  0
  2  3  1  0
 28 26  1  0
  3  4  2  0
 26 13  1  0
  4  5  1  0
  5  7  1  0
 22 20  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 10  9  1  6
 16 17  2  0
 24 25  2  0
  2  1  2  0
 11 12  1  0
  9  8  1  0
 20 21  1  0
 26 27  2  0
 15 39  1  6
  7 28  1  0
 22 44  1  6
  5  6  1  0
  8 34  1  1
  9 35  1  0
  9 36  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
 14 37  1  0
 14 38  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆N₂O₆S₂

Average Mass

420.4500 Da

Monoisotopic Mass

420.04498 Da

IUPAC Name

(1R,4S,5S,9R,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosa-6,16-diene-2,8,12,18-tetrone

Traditional Name

(1R,4S,5S,9R,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosa-6,16-diene-2,8,12,18-tetrone

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@@]2([H])C([H])([H])[C@@]34SS[C@@]5(N(C3=O)[C@@]3([H])[C@]([H])(C(=O)C([H])=C([H])[C@]3([H])O[H])C5([H])[H])C(=O)N4[C@]12[H]

InChI Identifier

InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8+,11-,12-,13-,14-,17+,18+/m0/s1

InChI Key

RCODXLGTKJXDNC-ODWYQEHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Epicoccum nigrum 751-5	Fungi	KNApSAcK
Kandelia candel	JEOL database	Kong, F., et al, J. Nat. Prod. 77, 132 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Epipolythiodioxopiperazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Indole or derivatives
Cyclohexenone
N-alkylpiperazine
Dithiazinane
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary alcohol
Ketone
Organic disulfide
Lactam
Carboxylic acid derivative
Azacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.21	ALOGPS
logP	0.21	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.94 m³·mol⁻¹	ChemAxon
Polarizability	39.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018208

Chemspider ID

31126183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73891006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Al-Fatimi MA, Julich WD, Jansen R, Lindequist U: Bioactive components of the traditionally used mushroom Podaxis pistillaris. Evid Based Complement Alternat Med. 2006 Mar;3(1):87-92. doi: 10.1093/ecam/nek008. Epub 2006 Jan 30. [PubMed:16550228 ]
Kong, F., et al. (2014). Kong, F., et al, J. Nat. Prod. 77, 132 (2014). J. Nat. Prod..

Showing NP-Card for epicorazine B (NP0043076)

MOL for NP0043076 (epicorazine B)

3D MOL for NP0043076 (epicorazine B)

3D SDF for NP0043076 (epicorazine B)

3D-SDF for NP0043076 (epicorazine B)

PDB for NP0043076 (epicorazine B)

3D PDB for NP0043076 (epicorazine B)

SMILES for NP0043076 (epicorazine B)

INCHI for NP0043076 (epicorazine B)

Structure for NP0043076 (epicorazine B)

3D Structure for NP0043076 (epicorazine B)