Molecule ID: 10413638

IUPAC Name: 5-hydroxy-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-hydroxy-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 member of chromones, a disaccharide derivative, a member of phenols and a rutinoside.

SMILES: Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1

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

InChI: InChI=1S/C22H28O13/c1-7-3-10(23)14-11(24)4-9(5-12(14)32-7)34-22-20(30)18(28)16(26)13(35-22)6-31-21-19(29)17(27)15(25)8(2)33-21/h3-5,8,13,15-22,24-30H,6H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: -1.7