Summary

IMPPAT Phytochemical identifier: IMPHY004680

Phytochemical name: beta-Thujene

Synonymous chemical names:
beta-thujene, thujene, β-thujene

External chemical identifiers:
CID:520384, ChEBI:138047, SureChEMBL:SCHEMBL379391

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Chemical structure information

SMILES:
CC1C=CC2(C1C2)C(C)C

InChI:
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3

InChIKey:
GJYKUZUTZNTBEC-UHFFFAOYSA-N

DeepSMILES:
CCC=CCC5C3))CC)C

Functional groups:
CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: Thujane monoterpenoids

NP-Likeness score: 2.897

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Chemical structure download