Summary

IMPPAT Phytochemical identifier: IMPHY017333

Phytochemical name: 3-Thujanol

Synonymous chemical names:
3-thujanol, thujan-3-ol

External chemical identifiers:
CID:527259

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Chemical structure information

SMILES:
CC(C12CCC(C2(C1)O)C)C

InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3

InChIKey:
IKXCCPWTSIENLL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC5C6)O))C)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC2C1

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: 2.059

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Chemical structure download