Summary

IMPPAT Phytochemical identifier: IMPHY012589

Phytochemical name: 3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene

Synonymous chemical names:
beta-sesquiphellandrene, sesquiphellandrene, sesquiphellandrene, beta, sesquiphellandrene,beta-, β-sesquiphellandrene

External chemical identifiers:
CID:519764, SureChEMBL:SCHEMBL158316

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Chemical structure information

SMILES:
CC(C1CCC(=C)C=C1)CCC=C(C)C

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

InChIKey:
PHWISBHSBNDZDX-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=C)C=C6))))))CCC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 3.48

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Chemical structure download