Molecule ID: 25112053

IUPAC Name: (3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-8-hydroxy-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Description: The molecule is an angucycline antibiotic that consists of a tetrangomycin skeleton linked to deoxy sugars through C-glycosidic and O-glycosidic bonds at positions 9 and 3 respectively. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent. It is a C-glycosyl compound, a glycoside and an angucycline antibiotic. It derives from a tetrangomycin.

SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)c4c(ccc5c4C(=O)c4ccc([C@H]6C[C@H]7O[C@H]8CC(=O)[C@H](C)O[C@H]8O[C@@H]7[C@@H](C)O6)c(O)c4C5=O)C3)O[C@H]2C)C=CC1=O

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

InChI: InChI=1S/C43H46O14/c1-18-26(44)10-12-33(51-18)55-29-11-13-34(52-20(29)3)57-43(5)16-22-6-7-24-36(35(22)28(46)17-43)39(48)25-9-8-23(38(47)37(25)40(24)49)30-15-31-41(21(4)50-30)56-42-32(54-31)14-27(45)19(2)53-42/h6-10,12,18-21,29-34,41-42,47H,11,13-17H2,1-5H3/t18-,19-,20-,21+,29-,30+,31+,32-,33-,34-,41+,42-,43+/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: 4.0