NP-MRD: Showing NP-Card for Bionectin A (NP0006729)

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Record Information

Version

2.0

Created at

2020-12-09 03:40:22 UTC

Updated at

2021-07-15 16:55:38 UTC

NP-MRD ID

NP0006729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bionectin A

Provided By

NPAtlas

Description

Bionectin A belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Bionectin A is found in Clonostachys byssicola. Based on a literature review very few articles have been published on bionectin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118343D          

 49 55  0  0  0  0            999 V2000
    4.3249    2.5028    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.4696    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1148    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.8550    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.0982    0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6469   -1.5019    1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.9083    0.2962 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.7506   -0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8412    0.5239   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7908   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.0348   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.5850   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759   -1.9412   -1.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.8519   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -4.2495   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.8689    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -4.1662    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.7977    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.1615    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7126   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8038   -0.0332   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.6194   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.3095   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    1.4959   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    2.8001   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    3.8592   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    3.6479   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.3840   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.3281   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.2844    1.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4579    0.7465    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1813    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    3.3882    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    2.8072    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.2532   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.0471   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.2122   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -4.7753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -5.9581    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.6933    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.2611    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0243    0.1719   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    2.9067   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    4.8580   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    4.4742   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.1445   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1314    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.7158    2.8472 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
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8  2  1  0  0  0  0
 20 12  1  0  0  0  0
 29 21  1  0  0  0  0
 11  5  1  0  0  0  0
 19 14  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  8 35  1  6  0  0  0
 12 36  1  6  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  1  0  0  0
 31 49  1  0  0  0  0
M  END

     RDKit          3D

 49 55  0  0  0  0  0  0  0  0999 V2000
    4.3249    2.5028    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.4696    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1148    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.8550    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.0982    0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6469   -1.5019    1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.9083    0.2962 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.7506   -0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8412    0.5239   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7908   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.0348   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.5850   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759   -1.9412   -1.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.8519   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -4.2495   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.8689    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -4.1662    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.7977    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.1615    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7126   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8038   -0.0332   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.6194   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.3095   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    1.4959   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    2.8001   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    3.8592   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    3.6479   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.3840   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.3281   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.2844    1.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4579    0.7465    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1813    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    3.3882    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    2.8072    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.2532   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.0471   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.2122   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -4.7753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -5.9581    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.6933    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.2611    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6807   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.1719   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    2.9067   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    4.8580   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    4.4742   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.1445   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1314    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.7158    2.8472 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
  5  3  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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  8  2  1  0
 20 12  1  0
 29 21  1  0
 11  5  1  0
 19 14  1  0
 29 24  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
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 22 42  1  0
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 27 46  1  0
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 30 48  1  1
 31 49  1  0
M  END


  Mrv1652306242118343D          

 49 55  0  0  0  0            999 V2000
    4.3249    2.5028    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.4696    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1148    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.8550    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.0982    0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6469   -1.5019    1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.9083    0.2962 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.7506   -0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8412    0.5239   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7908   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.0348   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.5850   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759   -1.9412   -1.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.8519   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -4.2495   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.8689    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3735    1.4959   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8397    1.2532   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3847   -4.7753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -5.9581    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.6933    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.2611    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6807   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.1719   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    2.9067   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    4.8580   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    4.4742   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.1445   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1314    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.7158    2.8472 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
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8  2  1  0  0  0  0
 20 12  1  0  0  0  0
 29 21  1  0  0  0  0
 11  5  1  0  0  0  0
 19 14  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  8 35  1  6  0  0  0
 12 36  1  6  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  1  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]23SS[C@]([H])(N(C2=O)C([H])([H])[H])C(=O)N3[C@@]2([H])N([H])C3=C([H])C([H])=C([H])C([H])=C3[C@@]12C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N4O3S2/c1-25-17-16(27)26-19-21(12-7-3-5-9-15(12)24-19,18(28)22(26,20(25)29)31-30-17)13-10-23-14-8-4-2-6-11(13)14/h2-10,17-19,23-24,28H,1H3/t17-,18-,19+,21+,22-/m0/s1

> <INCHI_KEY>
SOXYUWXVVDZFTE-XUJOWKJQSA-N

> <FORMULA>
C22H18N4O3S2

> <MOLECULAR_WEIGHT>
450.53

> <EXACT_MASS>
450.082032804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
44.924150739885285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.5782480139999993

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.478416348567798

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.025378083885172

> <JCHEM_PKA_STRONGEST_BASIC>
1.515488726916084

> <JCHEM_POLAR_SURFACE_AREA>
88.67

> <JCHEM_REFRACTIVITY>
130.69580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 55  0  0  0  0  0  0  0  0999 V2000
    4.3249    2.5028    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.4696    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1148    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.8550    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.0982    0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6469   -1.5019    1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.9083    0.2962 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.7506   -0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8412    0.5239   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7908   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.0348   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.5850   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759   -1.9412   -1.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.8519   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -4.2495   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.8689    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -4.1662    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.7977    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.1615    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7126   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8038   -0.0332   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.6194   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.3095   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    1.4959   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    2.8001   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    3.8592   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    3.6479   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.3840   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.3281   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.2844    1.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4579    0.7465    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1813    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    3.3882    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    2.8072    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.2532   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.0471   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.2122   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -4.7753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -5.9581    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.6933    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.2611    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6807   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.1719   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    2.9067   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    4.8580   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    4.4742   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.1445   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1314    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.7158    2.8472 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
  5  3  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  6
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
  8  2  1  0
 20 12  1  0
 29 21  1  0
 11  5  1  0
 19 14  1  0
 29 24  1  0
 30  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 35  1  6
 12 36  1  6
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 30 48  1  1
 31 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.325   2.503   1.375  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.497   1.470   0.818  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.220   1.115   1.333  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.729   1.855   2.212  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.554  -0.098   0.805  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.647  -1.502   1.283  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.481  -0.908   0.296  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.024   0.751  -0.354  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.841   0.524  -1.225  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.818   0.791  -2.451  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.649  -0.035  -0.631  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.439  -0.585  -1.179  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.676  -1.941  -1.624  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.070  -2.852  -0.847  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.193  -4.250  -0.857  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.008  -4.869   0.054  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.724  -4.166   0.994  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.611  -2.798   1.011  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.773  -2.162   0.076  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.514  -0.713  -0.065  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.804  -0.033  -0.297  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.044  -0.619  -0.358  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.997   0.310  -0.576  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.373   1.496  -0.657  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.835   2.800  -0.873  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.950   3.859  -0.915  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.595   3.648  -0.743  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.123   2.384  -0.531  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.021   1.328  -0.491  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.164  -0.284   1.215  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.458   0.747   1.878  0.00  0.00           O+0
HETATM   32  H   UNK     0       5.403   2.181   1.450  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.327   3.388   0.716  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.032   2.807   2.390  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.840   1.253  -0.840  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.053   0.047  -2.026  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.307  -2.212  -2.408  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.385  -4.775  -1.610  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.098  -5.958   0.039  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.371  -4.693   1.712  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.170  -2.261   1.746  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.329  -1.681  -0.262  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.024   0.172  -0.670  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.899   2.907  -1.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.341   4.858  -1.084  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.877   4.474  -0.773  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.080   2.144  -0.397  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.169  -1.131   1.974  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.296   0.716   2.847  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11   30                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    2   35                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12    5                                                  
CONECT   12   11   13   20   36                                             
CONECT   13   12   14   37                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   30   12                                             
CONECT   21   20   22   29                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   21   24                                                  
CONECT   30   20   31    5   48                                             
CONECT   31   30   49                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    8                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

RDKit          3D

49 55  0  0  0  0  0  0  0  0999 V2000
    4.3249    2.5028    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.4696    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1148    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.8550    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.0982    0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6469   -1.5019    1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.9083    0.2962 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.7506   -0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8412    0.5239   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.7908   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.0348   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.5850   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759   -1.9412   -1.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.8519   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -4.2495   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.8689    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -4.1662    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.7977    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.1615    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7126   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8038   -0.0332   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.6194   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.3095   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    1.4959   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    2.8001   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    3.8592   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    3.6479   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    2.3840   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.3281   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.2844    1.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4579    0.7465    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    2.1813    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    3.3882    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    2.8072    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.2532   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.0471   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.2122   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -4.7753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -5.9581    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.6933    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.2611    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6807   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.1719   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    2.9067   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    4.8580   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    4.4742   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.1445   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.1314    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.7158    2.8472 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
  5  3  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  6
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
  8  2  1  0
 20 12  1  0
 29 21  1  0
 11  5  1  0
 19 14  1  0
 29 24  1  0
 30  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 35  1  6
 12 36  1  6
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 30 48  1  1
 31 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈N₄O₃S₂

Average Mass

450.5300 Da

Monoisotopic Mass

450.08203 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

CAS Registry Number

Not Available

SMILES

CN1[C@H]2SS[C@@]3([C@@H](O)[C@]4([C@H](NC5=CC=CC=C45)N3C2=O)C2=CNC3=CC=CC=C23)C1=O

InChI Identifier

InChI=1S/C22H18N4O3S2/c1-25-17-16(27)26-19-21(12-7-3-5-9-15(12)24-19,18(28)22(26,20(25)29)31-30-17)13-10-23-14-8-4-2-6-11(13)14/h2-10,17-19,23-24,28H,1H3/t17-,18-,19+,21+,22-/m0/s1

InChI Key

SOXYUWXVVDZFTE-XUJOWKJQSA-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
Clonostachys byssicola	NPAtlas	17190469

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
3-alkylindole
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Dithiazinane
Piperazine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Secondary alcohol
Organic disulfide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	2.58	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	130.7 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012456

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17257468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bionectin A (NP0006729)

MOL for NP0006729 (Bionectin A)

3D MOL for NP0006729 (Bionectin A)

3D SDF for NP0006729 (Bionectin A)

3D-SDF for NP0006729 (Bionectin A)

PDB for NP0006729 (Bionectin A)

3D PDB for NP0006729 (Bionectin A)

SMILES for NP0006729 (Bionectin A)

INCHI for NP0006729 (Bionectin A)

Structure for NP0006729 (Bionectin A)

3D Structure for NP0006729 (Bionectin A)