| Compound | Betanin |
| NPACT-Id | NPACT00327 |
| IUPAC | (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Synonyms | - |
| PubChem Id | 54600918 |
| Class | Alkaloids |
| In-vitro anticancer activity | 1 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | BCL2 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | DHHFDKNIEVKVKS-UHFFFAOYSA-N |
| InChi | 1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37) |
| SMILES | O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc2C[C@@H](/[N+](=CC=C/3C[C@H](NC(=C3)C(=O)O)C(=O)O)/c2cc1O)C(=O)[O-])CO |
|
SMART | [H]OC(=O)C1=C([H])C(=C([H])/C(/[H])=[N+]2/C3=C([H])C(O[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3C([H])([H])[C@]2([H])C([O-])=O)C([H])([H])[C@]([H])(N1[H])C(=O)O[H] |
| CAS No. | 7659-95-2 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 007659952 |
| CTD | C020228 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | NA, |
| 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 |