| Compound | Crocetin |
| NPACT-Id | NPACT00443 |
| IUPAC | bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl](2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Synonyms | 8,8'-Diapocarotenedioic acid; trans-Crocetin; 8,8'-Diapocarotene-8,8'-dioic acid; 8,8'-Diapo-psi,psi-carotenedioic acid; 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid; 8,8'-diapo-8,8'-carotenedioic acid |
| PubChem Id | 5281232 |
| Class | Terpenoids |
| In-vitro anticancer activity | 3 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | MMP14 | MMP15 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | PANKHBYNKQNAHN-MQQNZMFNSA-N |
| InChi | 1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ |
| SMILES | OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(C)/C(=O)O)C)/C)/C |
|
SMART | [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[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] |
| CAS No. | 27876-94-4 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 027876944 |
| CTD | C010561 |
| HIT | C0357 |
| NCI-60 GI50 data | 27876-94-4 |
| Suppliers | ABI Chem, R&D Chemicals, |
| 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 |