Summary

IMPPAT Phytochemical identifier: IMPHY016046

Phytochemical name: trans-4-Thujanol

Synonymous chemical names:
trans-thujan-4-01, trans-thujan-4-ol

External chemical identifiers:
CID:12315149

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Chemical structure information

SMILES:
CC([C@@]12CCC([C@@H]2C1)(C)O)C

InChI:
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9?,10+/m0/s1

InChIKey:
KXSDPILWMGFJMM-DJBFQZMMSA-N

DeepSMILES:
CC[C@]CCC[C@@H]5C6))C)O)))))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: 3.08

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Chemical structure download