| Compound | Poncirin |
| NPACT-Id | NPACT00878 |
| IUPAC | (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,45-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Synonyms | Isosakuranetin-7-neohesperidoside |
| PubChem Id | 442456 |
| Class | Flavonoid |
| In-vitro anticancer activity | 4 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | BAX | BCL2L1 | CASP3 | CCNB1 | CDC25C | CDK1 | PARP1 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | NLAWPKPYBMEWIR-SKYQDXIQSA-N |
| InChi | 1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 |
| SMILES | O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2O[C@@H](CC(=O)c2c(O)c1)c1ccc(OC)cc1)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C |
|
SMART | [H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H] |
| CAS No. | 14941-08-3 |
|
Structure
Download | 
|
| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C119641 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, R&D Chemicals, Sigma-Aldrich, |
| 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 |