Molecule ID: 21723007

IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

Description: The molecule is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.

SMILES: COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Ring1][=N][O][C][=C][Ring2][Ring1][Ring2][O][C][Ring2][Ring1][Branch2][C][O][=C][C][=C][Ring2][Ring1][S][O]

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

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 2.4