| Compound | 4'-demethylpodophyllotoxin |
| NPACT-Id | NPACT00156 |
| IUPAC | (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Synonyms | 3-O-(E)-p-Coumaroylbetulinic Acid ;3.beta.-O-trans-Coumaroylbetulinic acid ;4'-Demethyldeoxypodophyllotoxin ;4'-Demethyldesoxypodophyllotoxin ;Podophyllotoxin, 4'-O-demethyl-4-deoxy ;Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha))-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5r,5ar,8ar)- |
| PubChem Id | 122667 |
| Class | Lignans |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | YVCVYCSAAZQOJI-BTINSWFASA-N |
| InChi | 1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1 |
| SMILES | O1C[C@H]2[C@@H]([C@@H](c3c([C@@H]2O)cc2OCOc2c3)c2cc(OC)c(O)c(OC)c2)C1=O |
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SMART | [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[C@]([H])(O[H])[C@@]2([H])C([H])([H])OC(=O)[C@]12[H] |
| CAS No. | - |
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Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | - |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, Ambinter, MolPort, ZINC, |
| 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 |