Phyto4Health

Khellin

Representations & DB's id
ChEBI: CHEBI:6133
ChEMBL: CHEMBL44746
PubChem: 3828
IUPAC: 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
Standard InChI: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Standard InChI Key: HSMPDPBYAYSOBC-UHFFFAOYSA-N
SMILES: COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C

Molecular propeties
AlogP: 2.86
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 3
Molecular Weight: 260.07
Topological polar surface area: 57.9
Number of aromatic rings: 3
Fsp3: 0.214
Number of carbons: 14

Plant sources

Part of plant Plant name Ref.
SeedAmmi visnaga
SeedAmmi visnaga
SeedAmmi visnaga

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency1258.9 nMSurvival motor neuron proteinQ16637
Potency5011.9 nMCytochrome P450 2C19P33261
Potency8.9 nMAldehyde dehydrogenase 1A1P00352
Potency25118.9 nMMAP kinase ERK2P28482
Potency14125.4 nM15-hydroxyprostaglandin dehydrogenase [NAD+]P15428
Potency28183.8 nM15-hydroxyprostaglandin dehydrogenase [NAD+]P15428
Potency10000 nMCytochrome P450 3A4P08684
Potency5011.9 nMCytochrome P450 3A4P08684
Potency10000 nMCytochrome P450 2D6P10635
Potency10000 nMCytochrome P450 3A4P08684
Potency5011.9 nMCytochrome P450 3A4P08684
Potency316.2 nMHistone acetyltransferase GCN5Q92830
Potency11220.2 nMGlucagon-like peptide 1 receptorP43220