Summary

IMPPAT Phytochemical identifier: IMPHY017661

Phytochemical name: (8)-Shogaol

Synonymous chemical names:
cis-8-shogaol, trans-8-shogaol

External chemical identifiers:
CID:6442560, ChEMBL:CHEMBL25893, ChEBI:174643, ZINC:ZINC000038143761, FDASRS:AV4IK2HCNT, SureChEMBL:SCHEMBL4886648, MolPort-001-741-448

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Chemical structure information

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

InChI:
InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+

InChIKey:
LGZSMXJRMTYABD-MDZDMXLPSA-N

DeepSMILES:
CCCCCCC/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 Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 1.452

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Chemical structure download