Molecule ID: 50994838

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate

Description: The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a cyclic ketone, a member of phenols and a monosaccharide derivative.

SMILES: O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H](O)[C@@H]2O)C=C1

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

InChI: InChI=1S/C30H28O13/c31-18-1-3-21(4-2-18)41-28-27(43-24(35)10-16-30(39)13-7-20(33)8-14-30)26(37)25(36)22(42-28)17-40-23(34)9-15-29(38)11-5-19(32)6-12-29/h1-16,22,25-28,31,36-39H,17H2/b15-9+,16-10+/t22-,25-,26+,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: 0.0