Molecule ID: 10415411

IUPAC Name: 2-(1-hydroxy-8-methyl-3,4-dioxophenanthren-2-yl)propyl (Z)-octadec-9-enoate

Description: The molecule is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes and a member of p-quinones. It derives from an oleic acid.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(O)c2ccc3c(C)cccc3c2C(=O)C1=O

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][C][Ring1][P][=O]

InChI: InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,38H,4-10,13-18,22,25H2,1-3H3/b12-11-

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 10.4