Summary

IMPPAT Phytochemical identifier: IMPHY012737

Phytochemical name: (1S,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

Synonymous chemical names:
( z )-caryophyllene, (z)-caryophyllene, (z)-β-caryophyllene, caryophyllene (z)

External chemical identifiers:
CID:6429301, ChEBI:172932, ZINC:ZINC000049586678, MolPort-005-909-590

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Chemical structure information

SMILES:
C/C/1=CCCC(=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-BLOBHPOZSA-N

DeepSMILES:
C/C=CCCC=C)[C@@H][C@H]CC9))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