Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001332

Phytochemical name: 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

Synonymous chemical names:
Gingerol, 7-, 7-gingerol

External chemical identifiers:
CID:CID_11472344, ChEMBL:CHEMBL4105135, SureChEMBL:SCHEMBL20668179

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Chemical structure information

SMILES:
CCCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C18H28O4/c1-3-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21)18(12-14)22-2/h9,11-12,15,19,21H,3-8,10,13H2,1-2H3

InChIKey:
BJUICGMKNZDPOT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=O)CCcccccc6)OC)))O)))))))))O

Functional groups:
CC(C)=O, cOC, cO, CO

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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: 1.457

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Chemical structure download