Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002262

Phytochemical name: Thujyl alcohol

Synonymous chemical names:
4-Methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol, isothujol, thujanol, thujol+, thujyl alcohol, thujol

External chemical identifiers:
CID:CID_10550, SureChEMBL:SCHEMBL872814

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Chemical structure information

SMILES:
OC1CC2(C(C1C)C2)C(C)C

InChI:
InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3

InChIKey:
DZVXRFMREAADPP-UHFFFAOYSA-N

DeepSMILES:
OCCCCC5C))C3))CC)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: 2.893

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Chemical structure download