Molecule ID: 25112054

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]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Description: The molecule is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. 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 and an antimicrobial agent. It is a C-glycosyl compound and an angucycline antibiotic. It derives from a tetrangomycin.

SMILES: C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)C[C@H]3O[C@H]2CC1=O

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

InChI: InChI=1S/C31H30O10/c1-12-18(32)8-22-30(39-12)41-29-13(2)38-20(9-21(29)40-22)15-6-7-17-25(26(15)34)28(36)16-5-4-14-10-31(3,37)11-19(33)23(14)24(16)27(17)35/h4-7,12-13,20-22,29-30,34,37H,8-11H2,1-3H3/t12-,13+,20+,21+,22-,29+,30-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 2.3