Summary

IMPPAT Phytochemical identifier: IMPHY009771

Phytochemical name: Caryophyllene acetate

Synonymous chemical names:
caryophyllene acetate

External chemical identifiers:
CID:90473619, FDASRS:07YBE5FZ9M

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Chemical structure information

SMILES:
CC(=O)O[C@]12CCC[C@@](C1)(C)CC[C@@H]1[C@@H]2CC1(C)C

InChI:
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1

InChIKey:
SJDDHMSVZMBJPH-YQFWSFKMSA-N

DeepSMILES:
CC=O)O[C@]CCC[C@@]C6)C)CC[C@@H][C@@H]9CC4C)C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3CCC3C(C1)C2

Scaffold Graph/Node level:
C1CC2CCC3CCC3C(C1)C2

Scaffold Graph level:
C1CC2CCC3CCC3C(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.346

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Chemical structure download