Molecule ID: 9958939

IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-phenylprop-2-enoate

Description: The molecule is a C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a member of chromones, a C-glycosyl compound, a cinnamate ester and a secondary alcohol.

SMILES: COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1

SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][O][C][Ring1][O][=C][Ring1][S][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][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 2.1