NP-MRD: Showing NP-Card for Bionectin C (NP0006731)

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Record Information

Version

2.0

Created at

2020-12-09 03:40:26 UTC

Updated at

2021-07-15 16:55:38 UTC

NP-MRD ID

NP0006731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bionectin C

Provided By

NPAtlas

Description

Bionectin C 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 C is found in Clonostachys byssicola, Clonostachys rosea and Gliocladium roseum OUPS-N132. Based on a literature review a small amount of articles have been published on bionectin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118343D          

 57 62  0  0  0  0            999 V2000
   -5.0523    2.5701    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    3.4414    0.1518 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.3367   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7305    1.6442    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    2.1147    2.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.4271    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -0.1673    1.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3828   -1.4360    2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.1928    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.2074    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.7592    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -3.2680    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.2452    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.7142    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.6729    0.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7679    0.3978    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.7576    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    2.3923   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    1.5626   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.7899   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.7457   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.5046   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.7330   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.2946   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.2742   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3732   -1.1360   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -0.5145   -0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.6590    0.4666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.8592    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.1675   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.3862   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    1.4269   -1.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.8410   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0095    2.2541    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.9963   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.5066    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2587    1.3316   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    2.9280   -2.3465 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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32  3  1  0  0  0  0
 27  6  1  0  0  0  0
 15  7  1  0  0  0  0
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M  END

     RDKit          3D

 57 62  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118343D          

 57 62  0  0  0  0            999 V2000
   -5.0523    2.5701    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    3.4414    0.1518 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5991   -1.6590    0.4666 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7392    0.1675   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.3862   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    1.4269   -1.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.8410   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    3.2939    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    1.7403   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    2.2541    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.9963   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.5066    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.7255    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -3.5834    3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -4.5542    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7824    3.4265   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5794   -1.3154   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.7432   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.3230   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.9927   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -0.5745   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.6125    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.0099    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    1.5530   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    1.3316   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    2.9280   -2.3465 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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
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 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32  3  1  0  0  0  0
 27  6  1  0  0  0  0
 15  7  1  0  0  0  0
 24 16  1  0  0  0  0
 14  9  1  0  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  1  0  0  0
  8 39  1  0  0  0  0
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 25 50  1  1  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2(SC([H])([H])[H])N(C(=O)[C@]([H])(SC([H])([H])[H])N(C2=O)C([H])([H])[H])[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/C24H24N4O3S2/c1-27-19(32-2)18(29)28-21-23(14-9-5-7-11-17(14)26-21,20(30)24(28,33-3)22(27)31)15-12-25-16-10-6-4-8-13(15)16/h4-12,19-21,25-26,30H,1-3H3/t19-,20-,21+,23+,24-/m0/s1

> <INCHI_KEY>
JRTACGAFPBCZMH-OSGAQNHASA-N

> <FORMULA>
C24H24N4O3S2

> <MOLECULAR_WEIGHT>
480.6

> <EXACT_MASS>
480.128982997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.91565812608304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.2074289719999998

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.578952366317347

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.11317150156987

> <JCHEM_PKA_STRONGEST_BASIC>
1.6036384660879432

> <JCHEM_POLAR_SURFACE_AREA>
88.67

> <JCHEM_REFRACTIVITY>
141.79400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 62  0  0  0  0  0  0  0  0999 V2000
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    2.5016   -3.7592    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -3.2680    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.2452    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.7142    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.6729    0.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7679    0.3978    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.7576    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    2.3923   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    1.5626   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.7899   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.7457   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.5046   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.7330   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.2946   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.2742   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3732   -1.1360   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -0.5145   -0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.6590    0.4666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.8592    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.1675   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.3862   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2676    1.8410   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0095    2.2541    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.9963   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.5066    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.7255    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -3.5834    3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -4.5542    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -3.6656    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.9186    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    2.1416    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    3.4265   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    2.7760   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    0.8899   -3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.3154   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.7432   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.3230   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.9927   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -0.5745   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.6125    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.0099    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    1.5530   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    1.3316   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    2.9280   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 27  6  1  0
 15  7  1  0
 24 16  1  0
 14  9  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  6
  7 38  1  1
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  1
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  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      -5.052   2.570   0.607  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.538   3.441   0.152  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.153   2.337  -0.163  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.730   1.644   1.052  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.985   2.115   2.175  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.025   0.427   0.948  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.033  -0.167   1.718  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.383  -1.436   2.299  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.836  -2.193   2.365  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.241  -3.207   3.207  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.502  -3.759   3.125  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.364  -3.268   2.169  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.997  -2.245   1.299  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.736  -1.714   1.399  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.990  -0.673   0.663  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.768   0.398   0.043  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.730   1.758   0.368  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.589   2.392  -0.392  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.234   1.563  -1.234  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.190   1.790  -2.197  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.673   0.746  -2.938  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.162  -0.505  -2.671  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.216  -0.733  -1.716  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.713   0.295  -0.958  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.014  -1.274  -0.321  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.373  -1.136  -1.647  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.331  -0.515  -0.104  0.00  0.00           C+0
HETATM   28  S   UNK     0      -2.599  -1.659   0.467  0.00  0.00           S+0
HETATM   29  C   UNK     0      -4.176  -0.859   0.758  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.739   0.168  -1.360  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.515  -0.386  -2.449  0.00  0.00           O+0
HETATM   32  N   UNK     0      -2.370   1.427  -1.271  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.268   1.841  -2.317  0.00  0.00           C+0
HETATM   34  H   UNK     0      -5.907   3.294   0.545  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.278   1.740  -0.084  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.010   2.254   1.675  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.295   2.996  -0.477  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.512   0.507   2.443  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.314  -1.726   2.600  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.541  -3.583   3.958  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.862  -4.554   3.760  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.381  -3.666   2.055  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.756  -1.919   0.605  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.061   2.142   1.153  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.782   3.426  -0.377  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.576   2.776  -2.390  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.436   0.890  -3.716  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.579  -1.315  -3.292  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.877  -1.743  -1.554  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.169  -2.323  -0.047  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.386  -1.993  -2.138  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.686  -0.575  -0.181  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.856  -1.613   1.247  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.096  -0.010   1.492  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.899   1.553  -3.344  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.259   1.332  -2.216  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.448   2.928  -2.346  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   32   37                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8   15   38                                             
CONECT    8    7    9   39                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13   42                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   25    7                                             
CONECT   16   15   17   24                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   16   19                                                  
CONECT   25   15   26   27   50                                             
CONECT   26   25   51                                                       
CONECT   27   25   28   30    6                                             
CONECT   28   27   29                                                       
CONECT   29   28   52   53   54                                             
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33    3                                                  
CONECT   33   32   55   56   57                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   33                                                            
CONECT   56   33                                                            
CONECT   57   33                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

RDKit          3D

57 62  0  0  0  0  0  0  0  0999 V2000
   -5.0523    2.5701    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    3.4414    0.1518 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.3367   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7305    1.6442    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    2.1147    2.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.4271    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -0.1673    1.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3828   -1.4360    2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.1928    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.2074    3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.7592    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -3.2680    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.2452    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.7142    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.6729    0.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7679    0.3978    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.7576    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    2.3923   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    1.5626   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.7899   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.7457   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.5046   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.7330   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.2946   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.2742   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3732   -1.1360   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -0.5145   -0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.6590    0.4666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.8592    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.1675   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.3862   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    1.4269   -1.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.8410   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    3.2939    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    1.7403   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095    2.2541    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.9963   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.5066    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.7255    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -3.5834    3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -4.5542    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -3.6656    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.9186    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    2.1416    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    3.4265   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    2.7760   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    0.8899   -3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.3154   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.7432   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.3230   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.9927   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -0.5745   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.6125    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.0099    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    1.5530   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    1.3316   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    2.9280   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 27  6  1  0
 15  7  1  0
 24 16  1  0
 14  9  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  6
  7 38  1  1
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  1
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,7S,8S,9S)-8-Hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulphanyl)-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-triene-3,6-dione	Generator

Chemical Formula

C₂₄H₂₄N₄O₃S₂

Average Mass

480.6000 Da

Monoisotopic Mass

480.12898 Da

IUPAC Name

(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

CS[C@@H]1N(C)C(=O)[C@@]2(SC)[C@@H](O)[C@]3([C@H](NC4=CC=CC=C34)N2C1=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C24H24N4O3S2/c1-27-19(32-2)18(29)28-21-23(14-9-5-7-11-17(14)26-21,20(30)24(28,33-3)22(27)31)15-12-25-16-10-6-4-8-13(15)16/h4-12,19-21,25-26,30H,1-3H3/t19-,20-,21+,23+,24-/m0/s1

InChI Key

JRTACGAFPBCZMH-OSGAQNHASA-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
Clonostachys rosea	LOTUS Database	35616633
Gliocladium roseum OUPS-N132	Fungi	KNApSAcK

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
3-alkylindole
Indole
Dihydroindole
Thiodioxopiperazine
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Benzenoid
Piperazine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Thioether
Hemithioaminal
Carboxylic acid derivative
Dialkylthioether
Azacycle
Sulfenyl compound
Organic nitrogen compound
Alcohol
Organic oxide
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
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	2.98	ALOGPS
logP	3.21	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	1.6	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	3	ChemAxon
Refractivity	141.79 m³·mol⁻¹	ChemAxon
Polarizability	49.92 Å³	ChemAxon
Number of Rings	6	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

NPA007203

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17257469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bionectin C (NP0006731)

MOL for NP0006731 (Bionectin C)

3D MOL for NP0006731 (Bionectin C)

3D SDF for NP0006731 (Bionectin C)

3D-SDF for NP0006731 (Bionectin C)

PDB for NP0006731 (Bionectin C)

3D PDB for NP0006731 (Bionectin C)

SMILES for NP0006731 (Bionectin C)

INCHI for NP0006731 (Bionectin C)

Structure for NP0006731 (Bionectin C)

3D Structure for NP0006731 (Bionectin C)