Molecule ID: 44567046

IUPAC Name: 6-[(2S)-7,8-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trimethoxyphenol

Description: The molecule is a methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of Muntingia calabura, it exhibts anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.

SMILES: COc1ccc2c(c1OC)O[C@H](c1cc(OC)c(OC)c(OC)c1O)CC2

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

InChI: InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 75.6 Ų
- LogP: 3.3