| Compound | Schweinfurthin B |
| NPACT-Id | NPACT00940 |
| IUPAC | (2S,3R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol |
| Synonyms | (2S,3R,4aR,9aR)-7-((E)-2-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl}vinyl)-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3-diol; (2S,3R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol; 1H-xanthene-2,3-diol, 7-[(E)-2-[4-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,5-dihydroxyphenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-5-methoxy-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)- |
| PubChem Id | 643463 |
| Class | Simple aromatic natural products |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | UPTXDGJFJGCFDE-NASSATPLSA-N |
| InChi | 1S/C35H46O6/c1-21(2)9-8-10-22(3)11-14-26-27(36)16-24(17-28(26)37)13-12-23-15-25-19-31-34(4,5)33(39)29(38)20-35(31,6)41-32(25)30(18-23)40-7/h9,11-13,15-18,29,31,33,36-39H,8,10,14,19-20H2,1-7H3/b13-12+,22-11+/t29-,31-,33-,35-/m1/s1 |
| SMILES | O1[C@]2([C@@H](C([C@H](O)[C@H](O)C2)(C)C)Cc2c1c(OC)cc(c2)/C=C/c1cc(O)c(c(O)c1)C/C=C(/CCC=C(C)C)C)C |
|
SMART | [H]OC1=C([H])C(C([H])=C(/[H])C2=C([H])C3=C(O[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C3([H])[H])C(OC([H])([H])[H])=C2[H])=C([H])C(O[H])=C1C([H])([H])C([H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] |
| CAS No. | 217476-93-2 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C117233 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, |
| Drug-Likeliness Filters | Lipinski's rule of five | No |
| Ghose filter | No |
| Veber filter | Yes |
| Muegge Filter | No |
| Similarity Search | Human metabolite database | FDA approved drugs |