Phyto4Health

Wedelolactone

Representations & DB's id
ChEBI: CHEBI:10037
ChEMBL: CHEMBL97453
PubChem: 5281813
IUPAC: 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Standard InChI: InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
Standard InChI Key: XQDCKJKKMFWXGB-UHFFFAOYSA-N
SMILES: COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O

Molecular propeties
AlogP: 2.82
Hydrogen bonds acceptors: 7
Hydrogen bonds donors: 3
Rotatable bonds: 1
Number of rings: 4
Molecular Weight: 314.04
Topological polar surface area: 109
Number of aromatic rings: 4
Fsp3: 0.062
Number of carbons: 16

Plant sources

Part of plant Plant name Ref.
PlantEphedra intermedia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others5.8 %Carbonyl reductase [NADPH] 1P16152
IC503780 nMCarbonyl reductase [NADPH] 1P16152
Ki600 nMCarbonyl reductase [NADPH] 1P16152
Potency50118.7 nMThyroid hormone receptor beta-1P10828
Potency2511.9 nMATP-dependent DNA helicase Q1P46063
Potency11220.2 nMATP-dependent DNA helicase Q1P46063
Potency4466.8 nMDNA-(apurinic or apyrimidinic site) lyaseP27695
Potency1000 nMTyrosyl-DNA phosphodiesterase 1Q9NUW8
Potency707.9 nMTyrosyl-DNA phosphodiesterase 1Q9NUW8
Potency35481.3 nMThyroid hormone receptor beta-1P10828
Potency39810.7 nMThyroid hormone receptor beta-1P10828
Potency12589.3 nMBloom syndrome proteinP54132
Potency17782.8 nMBloom syndrome proteinP54132
Potency14125.4 nMATP-dependent DNA helicase Q1P46063
Potency28183.8 nMHistone acetyltransferase GCN5Q92830