| Compound | Doxorubicin |
| NPACT-Id | NPACT00516 |
| IUPAC | (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Synonyms | Adriamycin;Doxorubicine;Adriablastin;Doxorubicinum;Adriblastin;Adriblastina;Adriamycin semiquinone;Doxorubicina |
| PubChem Id | 31703 |
| Class | Polycyclic aromatic natural products |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | AOJJSUZBOXZQNB-TZSSRYMLSA-N |
| InChi | 1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 |
| SMILES | O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)[C@@H]1O[C@H]([C@@H](O)[C@@H](N)C1)C |
|
SMART | [H]OC1=C2C(=C(O[H])C3=C1C(=O)C1=C(C3=O)C(OC([H])([H])[H])=C([H])C([H])=C1[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C(=O)C([H])([H])O[H])C2([H])[H] |
| CAS No. | 23214-92-8 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 023214928 |
| CTD | D004317 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABBLIS Chemicals, ABI Chem, ChemMol, Therapeutic Targets Database, |
| Drug-Likeliness Filters | Lipinski's rule of five | No |
| Ghose filter | No |
| Veber filter | No |
| Muegge Filter | No |
| Similarity Search | Human metabolite database | FDA approved drugs |