| Compound | Brucine |
| NPACT-Id | NPACT00346 |
| IUPAC | (4aR,5aS,8aS)-10,11-dimethoxy-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one |
| Synonyms | Brucinum;Bruzin;Brucine alkaloid |
| PubChem Id | 9649 |
| Class | Alkaloids |
| In-vitro anticancer activity | 1 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | CASP3 | COX-2 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | RRKTZKIUPZVBMF-PLNGPGDESA-N |
| InChi | 1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1 |
| SMILES | O1[C@@H]2[C@H]3[C@H]4N(c5c([C@@]64[C@H]4N(CC6)CC(=CC1)[C@@H]3C4)cc(OC)c(OC)c5)C(=O)C2 |
|
SMART | [H]C1=C2N3C(=O)C([H])([H])[C@]4([H])OC([H])([H])C([H])=C5C([H])([H])[N@@]6C([H])([H])C([H])([H])[C@@]7(C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]6([H])C([H])([H])[C@]5([H])[C@]4([H])[C@@]37[H] |
| CAS No. | 357-57-3 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 000357573 |
| CTD | C083806 |
| HIT | C0209 |
| NCI-60 GI50 data | - |
| Suppliers | AAA Chemistry, ABI Chem, ChemMol, IS Chemical Technology, Kingston Chemistry, |
| Drug-Likeliness Filters | Lipinski's rule of five | Yes |
| Ghose filter | Yes |
| Veber filter | Yes |
| Muegge Filter | Yes |
| Similarity Search | Human metabolite database | FDA approved drugs |