Summary

IMPPAT Phytochemical identifier: IMPHY004598

Phytochemical name: Shogaol

Synonymous chemical names:
6-shogaol, [6]-shogaol, shogaol, shogaol,(6)-, shogaols

External chemical identifiers:
CID:5281794, ChEMBL:CHEMBL25948, ChEBI:10138, ZINC:ZINC000001531865, FDASRS:83DNB5FIRF, SureChEMBL:SCHEMBL49054, MolPort-001-741-445

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Chemical structure information

SMILES:
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+

InChIKey:
OQWKEEOHDMUXEO-BQYQJAHWSA-N

DeepSMILES:
CCCCC/C=C/C=O)CCcccccc6)OC)))O

Functional groups:
C/C=C/C(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP-Likeness score: 1.544

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Chemical structure download