NP-MRD: Showing NP-Card for 5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione (NP0232028)

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Record Information

Version

2.0

Created at

2022-09-06 13:07:18 UTC

Updated at

2022-09-06 13:07:18 UTC

NP-MRD ID

NP0232028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione

Description

5,6,15,18-Tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Docos-16-ene-2,8,12-trione 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. 5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione is found in Penicillium brocae. Based on a literature review very few articles have been published on 5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Docos-16-ene-2,8,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215072D          

 29 34  0  0  0  0            999 V2000
    9.7877   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477    1.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    0.1186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.8203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    2.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    2.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

     RDKit          3D

 49 54  0  0  0  0  0  0  0  0999 V2000
    4.7941   -2.2706    1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -1.1560    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    0.0585    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.8210   -0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6372    1.9043   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    1.2553   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3681    2.6177    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.5235    0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9017   -0.9310    0.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2388   -1.5337   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -0.7295   -0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8099   -0.0567   -2.2085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.2043   -1.9165 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.9422   -0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4800    1.5490    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    0.5288   -0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7969    0.5558    0.4801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4812    1.6910    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038   -0.6972    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -1.7726   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -1.8663   -0.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1005   -1.6005   -1.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.7669    0.2720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3918   -0.5208    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -1.3599   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -2.6046    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    1.2646    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    2.2171    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.4656    0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    0.7091    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862   -0.1927    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    0.1241   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    2.4217    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.2445   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    3.1107   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    1.0336    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.3148    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -1.5016   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -2.6141   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.6436    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.5090   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.5976   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    0.5412    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    1.6647    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.7728    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -2.6853   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -2.8748   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -2.4027   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -0.9734    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 23  1  0
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  2  0
 27 29  1  0
 29  8  1  0
  8  6  1  0
  6  7  1  0
  6  4  1  0
  8  9  1  0
 25 11  1  0
 29 11  1  0
 24 14  1  0
 17 16  1  0
  5 33  1  0
  4 32  1  6
  3 30  1  0
  3 31  1  0
  9 37  1  1
 10 38  1  0
 10 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 23 49  1  1
 21 47  1  1
 22 48  1  0
 20 46  1  0
 19 45  1  0
 17 43  1  1
 18 44  1  0
  8 36  1  1
  6 34  1  6
  7 35  1  0
M  END


  Mrv1652309062215072D          

 29 34  0  0  0  0            999 V2000
    9.7877   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477    1.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    0.1186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.8203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    2.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    2.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC(=O)C2CC34SSC5(CC6C(C(O)C=CC6O)N5C3=O)C(=O)N4C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-9,11-14,21-22,24-25H,3-5H2

> <INCHI_KEY>
LPUHZOUWCQALDK-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O7S2

> <MOLECULAR_WEIGHT>
440.49

> <EXACT_MASS>
440.07119334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.13442598072909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docos-16-ene-2,8,12-trione

> <JCHEM_LOGP>
-1.5671777169999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.91195766864493

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.084162001128519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0124590832896345

> <JCHEM_POLAR_SURFACE_AREA>
138.61

> <JCHEM_REFRACTIVITY>
103.06290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docos-16-ene-2,8,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      18.270  -1.921   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.725  -0.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.700   0.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.154   2.152   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.129   3.344   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.634   2.399   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.089   3.840   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.660   1.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.205  -0.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.918  -1.142   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.526  -0.348   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      12.184   0.221   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      12.699   1.531   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      11.346   2.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.015   2.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.688   2.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.174   2.410   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.657   3.861   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.176   1.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.693  -0.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.207  -0.491   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.724  -1.942   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.205   0.681   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.803   0.484   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.872  -0.869   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.420  -2.341   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.980   2.632   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.420   4.108   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      14.063   1.274   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   29                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25   29                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   14   25                                                  
CONECT   25   24   11   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀N₂O₇S₂

Average Mass

440.4900 Da

Monoisotopic Mass

440.07119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1CC(=O)C2CC34SSC5(CC6C(C(O)C=CC6O)N5C3=O)C(=O)N4C2C1O

InChI Identifier

InChI=1S/C18H20N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-9,11-14,21-22,24-25H,3-5H2

InChI Key

LPUHZOUWCQALDK-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Penicillium brocae	LOTUS Database	35616633

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

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163063318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione (NP0232028)

MOL for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

3D MOL for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

3D SDF for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

3D-SDF for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

PDB for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

3D PDB for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

SMILES for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

INCHI for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

Structure for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)

3D Structure for NP0232028 (5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docos-16-ene-2,8,12-trione)