Summary

IMPPAT Phytochemical identifier: IMPHY017035

Phytochemical name: gamma-Thujaplicin

Synonymous chemical names:
α-thjaplicin, α-thujaplicin

External chemical identifiers:
CID:12649, ChEMBL:CHEMBL1275999, ChEBI:10578, ZINC:ZINC000000899531, SureChEMBL:SCHEMBL10668692

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Chemical structure information

SMILES:
CC(c1ccc(=O)c(cc1)O)C

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

InChIKey:
WKEWHSLZDDZONF-UHFFFAOYSA-N

DeepSMILES:
CCcccc=O)ccc7))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: 0.492

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Chemical structure download