Molecule ID: 145944419

IUPAC Name: (3S)-9,10-dihydroxy-7-methoxy-3-[(2R,4R)-2,4,9-trihydroxynonyl]-3,4-dihydrobenzo[g]isochromen-1-one

Description: The molecule is a naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508. It is an aromatic ether, a member of phenols, a delta-lactone, a secondary alcohol, a primary alcohol and a naphtho-alpha-pyrone.

SMILES: COc1cc(O)c2c(O)c3c(cc2c1)C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC3=O

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

InChI: InChI=1S/C23H30O8/c1-30-17-8-13-7-14-9-18(11-16(26)10-15(25)5-3-2-4-6-24)31-23(29)21(14)22(28)20(13)19(27)12-17/h7-8,12,15-16,18,24-28H,2-6,9-11H2,1H3/t15-,16-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 3.2