Summary

IMPPAT Phytochemical identifier: IMPHY014786

Phytochemical name: (1R,4Z,9R)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Synonymous chemical names:
9-epi-( β )-caryophyllene, 9-epi-β -caryophyllene, 9-epi-β-caryophyllene

External chemical identifiers:
CID:5498519, ZINC:ZINC000049538668

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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+/m0/s1

InChIKey:
NPNUFJAVOOONJE-ULKYWBSGSA-N

DeepSMILES:
C/C=C/CCC=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