Summary

IMPPAT Phytochemical identifier: IMPHY012667

Phytochemical name: Caryophyllene oxide

Synonymous chemical names:
(-) caryophyllene oxide, (-)-caryophyllene oxide, (-)caryophyllene oxide, (–)-caryophyllene oxide, beta-caryophyllene epoxide, beta-caryophyllene oxide, calyophyllene oxide, cariophyllene oxide, carophyllene oxide, carryophyllene oxyde, caryophelen oxide, caryophllene oxide, caryophyl lene oxide, caryophyl-lenoxide, caryophylene oxide, caryophyllene oxide, caryophyllene epoxide, caryophyllene oixde, caryophyllene oxid, caryophyllene oxide, caryophyllene oxide (4), caryophylleneoxid, cayophyllene oxide, β- caryophyllene oxide, β-caryophyllene oxide

External chemical identifiers:
CID:1742210, ChEMBL:CHEMBL508894, ChEBI:67818, ZINC:ZINC000002083320, FDASRS:S2XU9K448U, SureChEMBL:SCHEMBL127077, MolPort-003-927-963

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Chemical structure information

SMILES:
C=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C

InChI:
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1

InChIKey:
NVEQFIOZRFFVFW-RGCMKSIDSA-N

DeepSMILES:
C=CCC[C@H]O[C@@]3CC[C@@H][C@@H]%10CC4C)C)))))))C

Functional groups:
C=C(C)C, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2OC2CCC2CCC12

Scaffold Graph/Node level:
CC1CCC2OC2CCC2CCC12

Scaffold Graph level:
CC1CCC2CC2CCC2CCC12

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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: 3.678

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Chemical structure download