Molecule ID: 54679753

IUPAC Name: 4,7-dihydroxy-3-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-2-one

Description: The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It derives from an asphodelin A.

SMILES: O=c1oc2cc(O)ccc2c(O)c1-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O

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

InChI: InChI=1S/C21H20O11/c22-7-14-17(26)18(27)19(28)21(32-14)30-9-2-4-10(12(24)6-9)15-16(25)11-3-1-8(23)5-13(11)31-20(15)29/h1-6,14,17-19,21-28H,7H2/t14-,17-,18+,19-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 0.0