Summary

IMPPAT Phytochemical identifier: IMPHY017865

Phytochemical name: 4,8-beta-Epoxycaryophyllene

Synonymous chemical names:
4,8-β-epoxy-caryophyllane, 4,8-β-epoxycaryophyllane

External chemical identifiers:
CID:91749887, ZINC:ZINC000231209259

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Chemical structure information

SMILES:
C[C@]12CCC[C@](O2)(C)[C@@H]2[C@@H](CC1)C(C2)(C)C

InChI:
InChI=1S/C15H26O/c1-13(2)10-12-11(13)6-9-14(3)7-5-8-15(12,4)16-14/h11-12H,5-10H2,1-4H3/t11-,12+,14+,15-/m1/s1

InChIKey:
FMRYSKILCWLXDC-PAPYEOQZSA-N

DeepSMILES:
C[C@@]CCC[C@]O6)C)[C@@H][C@@H]CC9))CC4)C)C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3CCC3C(C1)O2

Scaffold Graph/Node level:
C1CC2CCC3CCC3C(C1)O2

Scaffold Graph level:
C1CC2CCC3CCC3C(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.914

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Chemical structure download