Molecule ID: 10439386

IUPAC Name: butyl 3-[3-[5-(3-butoxy-3-oxopropyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoate

Description: The molecule is a neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a carboxylic ester, a member of biphenyls, a neolignan, a beta-D-glucoside and a member of guaiacols.

SMILES: CCCCOC(=O)CCc1cc(OC)c(O)c(-c2cc(CCC(=O)OCCCC)cc(OC)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

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

InChI: InChI=1S/C34H48O13/c1-5-7-13-44-27(36)11-9-20-15-22(29(38)24(17-20)42-3)23-16-21(10-12-28(37)45-14-8-6-2)18-25(43-4)33(23)47-34-32(41)31(40)30(39)26(19-35)46-34/h15-18,26,30-32,34-35,38-41H,5-14,19H2,1-4H3/t26-,30-,31+,32-,34+/m1/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: 3.6