Summary

IMPPAT Phytochemical identifier: IMPHY017282

Phytochemical name: Hinokitiol

Synonymous chemical names:
β-thujaplicin, β-thujaplicine

External chemical identifiers:
CID:3611, ChEMBL:CHEMBL48310, ChEBI:10447, ZINC:ZINC000095911093, FDASRS:U5335D6EBI, SureChEMBL:SCHEMBL158795, MolPort-002-507-352

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Chemical structure information

SMILES:
CC(c1cccc(c(=O)c1)O)C

InChI:
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

InChIKey:
FUWUEFKEXZQKKA-UHFFFAOYSA-N

DeepSMILES:
CCcccccc=O)c7))O))))))C

Functional groups:
c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccccc1

Scaffold Graph/Node level:
OC1CCCCCC1

Scaffold Graph level:
CC1CCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbon derivatives

ClassyFire Class: Tropones

ClassyFire Subclass: Tropolones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 0.485

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Chemical structure download