Summary

IMPPAT Phytochemical identifier: IMPHY003945

Phytochemical name: Bicyclo(3.1.0)hex-2-ene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-

Synonymous chemical names:
sesquithujene

External chemical identifiers:
CID:25147318, ZINC:ZINC000100823531, FDASRS:9M2W4F21JY

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m1/s1

InChIKey:
UCQHFDKBUHCAFR-RBSFLKMASA-N

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

Functional groups:
CC=C(C)C

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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: 3.209

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Chemical structure download