Summary

IMPPAT Phytochemical identifier: IMPHY015653

Phytochemical name: (E)-Sesquithujene-12-ol

Synonymous chemical names:
(e)-sesquithujene-12-ol

External chemical identifiers:
CID:91747204

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Chemical structure information

SMILES:
OC/C(=C/CC[C@@H]([C@@]12CC=C([C@H]2C1)C)C)/C

InChI:
InChI=1S/C15H24O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,7,13-14,16H,4,6,8-10H2,1-3H3/b11-5+/t13-,14+,15+/m0/s1

InChIKey:
ASCIVPSLEDFVHI-PPUYGKSJSA-N

DeepSMILES:
OC/C=C/CC[C@@H][C@]CC=C[C@H]5C6))C)))))C)))))/C

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cyclobisabolane sesquiterpenoids

NP-Likeness score: 3.511

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Chemical structure download