Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003286

Phytochemical name: Camalexin

Synonymous chemical names:
camalexin

External chemical identifiers:
CID:CID_636970, ChEMBL:CHEMBL239716, ChEBI:CHEBI:22990, ZINC:ZINC000014766021, SureChEMBL:SCHEMBL343413, MolPort-036-185-878

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Chemical structure information

SMILES:
c1csc(n1)c1c[nH]c2c1cccc2

InChI:
InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H

InChIKey:
IYODIJVWGPRBGQ-UHFFFAOYSA-N

DeepSMILES:
ccscn5)cc[nH]cc5cccc6

Functional groups:
csc, cnc, c[nH]c

Link to spectral information:
MSBNK-IPB_Halle-PB000524, MSBNK-IPB_Halle-PB000525, MSBNK-IPB_Halle-PB000526

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(-c3nccs3)c[nH]c2c1

Scaffold Graph/Node level:
C1CCC2C(C1)NCC2C1NCCS1

Scaffold Graph level:
C1CCC2C(C1)CCC2C1CCCC1

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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: -1.144

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Chemical structure download