Summary

IMPPAT Phytochemical identifier: IMPHY004853

Phytochemical name: Brassicanal A

Synonymous chemical names:
brassicanal a

External chemical identifiers:
CID:443054, ChEBI:3167

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Chemical structure information

SMILES:
CSc1[nH]c2c(c1C=O)cccc2

InChI:
InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3

InChIKey:
QSSMEVWVRIEBSR-UHFFFAOYSA-N

DeepSMILES:
CSc[nH]ccc5C=O)))cccc6

Functional groups:
cC=O, cSC, 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: 0.053

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Chemical structure download