Summary

IMPPAT Phytochemical identifier: IMPHY002928

Phytochemical name: Guaiol acetate

Synonymous chemical names:
gluacol acetate, glucacolacetate, guaiol acetate

External chemical identifiers:
CID:240122, ChEBI:173881, ZINC:ZINC000004578920, FDASRS:4J2P61VYV9, SureChEMBL:SCHEMBL1666524

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Chemical structure information

SMILES:
CC(=O)OC([C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C)(C)C

InChI:
InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1

InChIKey:
DRFSOBZVMGLICQ-SGMGOOAPSA-N

DeepSMILES:
CC=O)OC[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5)))))C)))))C)C

Functional groups:
CC(C)=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(CC1)CCC2

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 1.969

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Chemical structure download