Molecule ID: 70697807

IUPAC Name: 7-methoxy-5-methyl-2-[(E)-prop-1-enyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Description: The molecule is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether.

SMILES: C/C=C/c1cc(=O)c2c(C)cc(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1

SELFIES: [C][/C][=C][/C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][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][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C20H24O8/c1-4-5-10-7-11(22)14-9(2)6-12(26-3)15(19(14)27-10)20-18(25)17(24)16(23)13(8-21)28-20/h4-7,13,16-18,20-21,23-25H,8H2,1-3H3/b5-4+/t13-,16-,17+,18-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 0.4