Phyto4Health

Silybin B

Representations & DB's id
ChEBI: None
ChEMBL: CHEMBL592675
PubChem: 1548994
IUPAC: (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(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)33-16-5-3-12(7-18(16)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: SEBFKMXJBCUCAI-WAABAYLZSA-N
SMILES: OC[C@@H]1Oc2ccc(cc2O[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
FructusSilybum marianum
FructusSilybum marianum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC508200 nMCytochrome P450 2C9P11712
IC508500 nMSolute carrier organic anion transporter family member 1B1Q9Y6L6
IC505000 nMSolute carrier organic anion transporter family member 1B3Q9NPD5
IC50800 nMSolute carrier organic anion transporter family member 2B1O94956