Molecule ID: 16082054

IUPAC Name: 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

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 member of phenols, an aromatic ether, a beta-D-glucoside, a primary alcohol, a beta-hydroxy ketone, a secondary alcohol, a neolignan and an aromatic ketone.

SMILES: COc1cc(C(=O)CC(O)c2cc(/C=C/CO)cc(OC)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

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

InChI: InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18?,21-,22-,23+,24-,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: -0.4