Molecule ID: 10017318

IUPAC Name: 7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one

Description: The molecule is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol.

SMILES: COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@H](O)C(C)(C)O

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

InChI: InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 0.3