Phyto4Health

6-[2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxochromen-3-Yl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid

Representations & DB's id
ChEBI: None
ChEMBL: CHEMBL1506682
PubChem: 12004528
IUPAC: 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Standard InChI: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
Standard InChI Key: DUBCCGAQYVUYEU-UHFFFAOYSA-N
SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O

Molecular propeties
AlogP: -0.45
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 8
Rotatable bonds: 4
Number of rings: 4
Molecular Weight: 478.07
Topological polar surface area: 224
Number of aromatic rings: 3
Fsp3: 0.238
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantPolygonum aviculare
PlantHypericum perforatum
PlantSesamum indicum
PlantFoeniculum vulgare
PlantFoeniculum vulgare

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency12589.3 nMPrelamin-A/CP02545
Potency4466.8 nMLysine-specific demethylase 4D-likeB2RXH2
Potency11220.2 nMMicrotubule-associated protein tauP10636
Potency39810.7 nMAldehyde dehydrogenase 1A1P00352
Potency3981.1 nMLysosomal alpha-glucosidaseP10253
Potency8912.5 nMDNA polymerase betaP06746
Potency31622.8 nMLysine-specific demethylase 4AO75164
EC50100000 nMAlkaline phosphatase placental-likeP10696
IC503150 nMIntestinal alkaline phosphataseP09923
IC50891 nMIntestinal alkaline phosphataseP09923
Potency31622.8 nMHistone-lysine N-methyltransferase, H3 lysine-9 specific 3Q96KQ7
Potency35481.3 nMBromodomain adjacent to zinc finger domain protein 2BQ9UIF8
IC50100000 nMAlkaline phosphatase, tissue-nonspecific isozymeP05186
Potency35481.3 nMGlutaminase kidney isoform, mitochondrialO94925
Potency44668.4 nMWerner syndrome ATP-dependent helicaseQ14191
Potency11220.2 nMGuanine nucleotide-binding protein G(s), subunit alphaP63092