Molecule ID: 102026334

IUPAC Name: (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione

Description: The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a tetrasaccharide derivative, an enol, an enone and a glycoside. It derives from a curcumin.

SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O

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

InChI: InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)49)3-7-20(47)13-21(48)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-66-44-40(60)36(56)32(52)28(70-44)16-65-43-39(59)35(55)31(51)27(69-43)15-64-42-38(58)34(54)30(50)26(14-46)68-42/h3-12,26-46,49-61H,13-17H2,1-2H3/b7-3+,8-4+/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1

Molecular Properties:
- Polar Surface Area: 410.0 Ų
- LogP: -5.0