Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000460

Phytochemical name: Isocaryophyllene

Synonymous chemical names:
isocaryophyllene, (-)-Isocaryophyllene, Isocaryophyllene, γ-caryophyllen, γ-caryophyllene, gamma-caryophyllene

External chemical identifiers:
CID:CID_5281522, ChEMBL:CHEMBL448700, ChEBI:CHEBI:5993, ZINC:ZINC000030726969, FDASRS:NRY8I0KNIR, SureChEMBL:SCHEMBL310637, MolPort-000-002-651

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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-FLFDDASRSA-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