Summary

IMPPAT Phytochemical identifier: IMPHY015571

Phytochemical name: cis-Thujenol

Synonymous chemical names:
cis-thujenol

External chemical identifiers:
CID:91746682

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Chemical structure information

SMILES:
CC1=C[C@@H]([C@@]2([C@H]1C2)C(C)C)O

InChI:
InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8-9,11H,5H2,1-3H3/t8-,9-,10+/m0/s1

InChIKey:
OJTQGSSVGDYALN-LPEHRKFASA-N

DeepSMILES:
CC=C[C@@H][C@@][C@H]5C3))CC)C)))O

Functional groups:
CC(C)=CC, CO

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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: 2.38

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Chemical structure download