Summary

IMPPAT Phytochemical identifier: IMPHY004107

Phytochemical name: Brassinin

Synonymous chemical names:
brassinin

External chemical identifiers:
CID:3035211, ChEMBL:CHEMBL373777, ChEBI:38119, ZINC:ZINC000002382836, FDASRS:J2IBO1B8VH, SureChEMBL:SCHEMBL849773, MolPort-006-822-612

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Chemical structure information

SMILES:
CSC(=S)NCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)

InChIKey:
QYKQWFZDEDFELK-UHFFFAOYSA-N

DeepSMILES:
CSC=S)NCcc[nH]cc5cccc6

Functional groups:
CNC(=S)SC, c[nH]c

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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: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.901

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Chemical structure download