Molecule ID: 44139362

IUPAC Name: 5-hydroxy-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Description: The molecule is a disaccharide derivative that consists of 5,7-dihydroxy-6-methoxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a rutinoside, a disaccharide derivative, a member of chromones, a member of phenols and an aromatic ether.

SMILES: COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c2c1O

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

InChI: InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 214.0 Ų
- LogP: -1.7