Summary

IMPPAT Phytochemical identifier: IMPHY017829

Phytochemical name: Patchoulyl acetate

Synonymous chemical names:
patchoulyl acetate

External chemical identifiers:
CID:91747307

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Chemical structure information

SMILES:
CC(=O)O[C@]12CCC(C3[C@@]1(C)CCC(C2(C)C)C3)C

InChI:
InChI=1S/C17H28O2/c1-11-6-9-17(19-12(2)18)15(3,4)13-7-8-16(17,5)14(11)10-13/h11,13-14H,6-10H2,1-5H3/t11?,13?,14?,16-,17+/m1/s1

InChIKey:
ZCUUERVRGQEHFO-PHCZBYGBSA-N

DeepSMILES:
CC=O)O[C@]CCCC[C@@]6C)CCCC%10C)C))C6))))))C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC2C(C1)C3

Scaffold Graph/Node level:
C1CC2CC3CCC2C(C1)C3

Scaffold Graph level:
C1CC2CC3CCC2C(C1)C3

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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: Patchoulane sesquiterpenoids

NP-Likeness score: 2.205

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Chemical structure download