Summary

IMPPAT Phytochemical identifier: IMPHY000573

Phytochemical name: Chamazulene

Synonymous chemical names:
chamazulen, chamazulene

External chemical identifiers:
CID:10719, ChEMBL:CHEMBL495665, ChEBI:3573, ZINC:ZINC000000968466, FDASRS:Z439UH6E5F, SureChEMBL:SCHEMBL180449

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Chemical structure information

SMILES:
CCc1ccc(c2-c(c1)c(C)cc2)C

InChI:
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

InChIKey:
GXGJIOMUZAGVEH-UHFFFAOYSA-N

DeepSMILES:
CCccccc-cc7)cC)cc5)))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cccc-2cc1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: -0.235

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Chemical structure download