Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000023

Phytochemical name: beta-Caryophyllene

Synonymous chemical names:
β caryophyllene, beta-caryophyllene*, (e)-caryophyllene, bcaryophyllene, β-caryop hyl lene, caryophylene, caryophyllene, beta, beta-caryophyllene, caryophyllene, β-caryophyl- lene, β-caryophyllene (+β-cedrene?), β- caryophyllene, β -caryophyllene, caryoph yllene, (−) (e)-caryophyllene, β--caryophyllene, (-)-β-caryophyllene, β-caryop hyllene, caryophyllene, beta-, β-caryophyllene, (e)-caryophyllene(β-caryophyllene), *β-caryophyllene, caryophyllene*, (e)-caryophyllene-2, trans-caryophyllene, β- caryophyllene 0.3 5.3, (-)-Caryophyllene, β- -caryophyllene, β-caryophyllenea, Caryophyllene, trans-caryophylene, (b)-caryophyllene, β- caryoph yllene, β-caryophyllene1, (e)-caryophellene

External chemical identifiers:
CID:CID_5281515, ChEMBL:CHEMBL445740, ChEBI:CHEBI:10357, ZINC:ZINC000008234282, FDASRS:BHW853AU9H, SureChEMBL:SCHEMBL113830, MolPort-001-793-250

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Chemical structure information

SMILES:
C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

InChI:
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1

InChIKey:
NPNUFJAVOOONJE-GFUGXAQUSA-N

DeepSMILES:
C/C=C\CCC=C)[C@@H][C@@H]CC\9))CC4)C)C

Functional groups:
C/C=C(\C)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCCC2CCC12

Scaffold Graph/Node level:
CC1CCCCCCC2CCC12

Scaffold Graph level:
CC1CCCCCCC2CCC12

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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: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.432

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Chemical structure download