Molecule ID: 5315307

IUPAC Name: (2S,12S)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,11-dione

Description: The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,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 organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether.

SMILES: COC1=C(C)C2=C(C(=O)C1(C)C)[C@@H](C(C)C)c1c(c(C)c(O)c3c1O[C@H](c1ccccc1)CC3=O)O2

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

InChI: InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 5.5