Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014248

Phytochemical name: Thujic acid

Synonymous chemical names:
thujic acid

External chemical identifiers:
CID:CID_72620, ZINC:ZINC000001669506, FDASRS:8P6RC5945T, SureChEMBL:SCHEMBL2474863

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Chemical structure information

SMILES:
OC(=O)C1=CC=CC(C=C1)(C)C

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

InChIKey:
JHHXPQAUADQJBQ-UHFFFAOYSA-N

DeepSMILES:
OC=O)C=CC=CCC=C7))C)C

Functional groups:
O=C(O)C1=CC=CCC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC=CCC=C1

Scaffold Graph/Node level:
C1CCCCCC1

Scaffold Graph level:
C1CCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 1.696

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Chemical structure download