Summary

IMPPAT Phytochemical identifier: IMPHY008602

Phytochemical name: Methoxybrassenin B

Synonymous chemical names:
methoxybrassenin b

External chemical identifiers:
CID:15145690, ChEBI:174782, ZINC:ZINC000014589433

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Chemical structure information

SMILES:
CSC(=NC(=O)c1cn(c2c1cccc2)OC)SC

InChI:
InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3

InChIKey:
NFGCTENDKLNJTI-UHFFFAOYSA-N

DeepSMILES:
CSC=NC=O)ccncc5cccc6))))))OC)))))))SC

Functional groups:
cC(=O)N=C(SC)SC, cn(c)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.303

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Chemical structure download