Molecule ID: 72391

IUPAC Name: 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol

Description: The molecule is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols.

SMILES: C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O

SELFIES: [C][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]

InChI: InChI=1S/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 5.3