Molecule ID: 16082055

IUPAC Name: (2R,3R,4S,5S,6R)-2-[(E)-3-[3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a beta-D-glucoside, an aromatic ether, a neolignan, a polyphenol, a diol and a secondary alcohol.

SMILES: COc1cc(C(O)CC(O)c2cc(/C=C/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c2O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch2][/C][=C][/C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][=C][C][=C][Ring2][Ring2][Ring1][O]

InChI: InChI=1S/C26H34O12/c1-35-19-10-14(5-6-16(19)28)17(29)11-18(30)15-8-13(9-20(36-2)22(15)31)4-3-7-37-26-25(34)24(33)23(32)21(12-27)38-26/h3-6,8-10,17-18,21,23-34H,7,11-12H2,1-2H3/b4-3+/t17?,18?,21-,23-,24+,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: 0.2