| Compound | Crocin |
| NPACT-Id | NPACT00444 |
| IUPAC | 5-methylindolo[3,2-b]quinoline |
| Synonyms | Gardenia Yellow; Saffron; Crocin 1; Crocetin digentiobiose ester |
| PubChem Id | 5281233 |
| Class | Terpenoids |
| In-vitro anticancer activity | 1 cancer cell lines |
| In-Vivo anticancer activity | Yes |
| Targets | GCLC | All | |
| Properties | Physical Elemental Topological |
| InChi Key | SEBIKDIMAPSUBY-RTJKDTQDSA-N |
| InChi | 1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b |
| SMILES | O1[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=CC(=CC=CC=C(C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C)/C)C)/C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
|
SMART | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)C(=C(/[H])C([H])=C(/[H])C(=C(/[H])C([H])=C(/[H])C([H])=C(C([H])=C(/[H])C([H])=C(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])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])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] |
| CAS No. | 42553-65-1 |
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Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 042553651 |
| CTD | C029036 |
| HIT | C0356 |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, IS Chemical Technology, R&D Chemicals, |
| 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 |