Phyto4Health

Isosilybin B

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL3542340
PubChem: 10885340
IUPAC: (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Standard InChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
Standard InChI Key: FDQAOULAVFHKBX-WAABAYLZSA-N
SMILES: OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O

Molecular propeties

AlogP: 2.36
Hydrogen bonds acceptors: 10
Hydrogen bonds donors: 5
Rotatable bonds: 4
Number of rings: 5
Molecular Weight: 482.12
Topological polar surface area: 155
Number of aromatic rings: 3
Fsp3: 0.24
Number of carbons: 25

Plant sources

Part of plant Plant name Ref.
FructusSilybum marianum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.