Molecule ID: 70678627

IUPAC Name: (2S)-5-hydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,9,11-trione

Description: The molecule is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.

SMILES: Cc1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C3c1ccccc1)O[C@H](c1ccccc1)CC2=O

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

InChI: InChI=1S/C33H30O6/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)38-28(23)24-22(19-14-10-7-11-15-19)25-29(36)32(2,3)31(37)33(4,5)30(25)39-27(17)24/h6-15,21-22,35H,16H2,1-5H3/t21-,22?/m0/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 6.3