Phyto4Health

Marein

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL490510
PubChem: 6441269
IUPAC: (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Standard InChI: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
Standard InChI Key: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -0.42
Hydrogen bonds acceptors: 11
Hydrogen bonds donors: 8
Rotatable bonds: 6
Number of rings: 3
Molecular Weight: 450.12
Topological polar surface area: 197
Number of aromatic rings: 2
Fsp3: 0.286
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantAconitum napellus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency3981.1 nMTyrosyl-DNA phosphodiesterase 1Q9NUW8
Potency25118.9 nMLysosomal alpha-glucosidaseP10253
Potency25118.9 nMLysosomal alpha-glucosidaseP10253