Molecule ID: 70697917

IUPAC Name: 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

Description: The molecule is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of psoralens, an aromatic ether and a secondary alcohol. It derives from a psoralen.

SMILES: CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12

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

InChI: InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1

Molecular Properties:
- Polar Surface Area: 87.4 Ų
- LogP: 3.4