| Compound | Agastenol |
| NPACT-Id | NPACT00220 |
| IUPAC | [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate |
| Synonyms | - |
| PubChem Id | 21635715 |
| Class | Lignans |
| In-vitro anticancer activity | 1 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | CASP3 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | NYOJCGUMMQIVQV-IKZXVXKRSA-N |
| InChi | 1S/C27H26O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11+/t21-,26+/m1/s1 |
| SMILES | O1[C@H]([C@@H](/C(=Cc2cc(OC)c(O)cc2)/C1)COC(=O)c1ccc(O)cc1)c1cc(OC)c(O)cc1 |
|
SMART | [#6]OC1=C(O)C=CC(C=C2/CO[C@H]([C@@H]2COC(=O)C2=CC=C(O)C=C2)C2=CC(O[#6])=C(O)C=C2)=C1 |
| CAS No. | 413615-34-6 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C456055 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | NA, |
| 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 |