Molecule ID: 10247837

IUPAC Name: (2S,3S)-3-hydroxy-2-methyl-8-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylic acid

Description: The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of chromanes, a monocarboxylic acid and a secondary alcohol.

SMILES: CC(C)=CCC[C@]1(C)Oc2c(CC=C(C)C)cc(C(=O)O)cc2C[C@@H]1O

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

InChI: InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5)19(23)13-17-12-18(21(24)25)11-16(20(17)26-22)9-8-15(3)4/h7-8,11-12,19,23H,6,9-10,13H2,1-5H3,(H,24,25)/t19-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.3