Molecule ID: 53262821

IUPAC Name: 1-[1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Description: The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.

SMILES: COC1=CC(=O)C2(C(C)C(O)c3ccc(OC)c(O)c3)OC2C1=O

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

InChI: InChI=1S/C17H18O7/c1-8(14(20)9-4-5-11(22-2)10(18)6-9)17-13(19)7-12(23-3)15(21)16(17)24-17/h4-8,14,16,18,20H,1-3H3

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 0.8