16beta-Acetyloxy-14,15beta-epoxy-3beta-(7-carboxyheptanoyloxy)-5beta-bufa-20,22-dienolide
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL2069019 | |
| PubChem: | 70697081 | |
| IUPAC: | 8-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoic acid | |
| Standard InChI: | InChI=1S/C34H46O9/c1-20(35)41-30-29(21-10-13-27(38)40-19-21)33(3)17-15-24-25(34(33)31(30)43-34)12-11-22-18-23(14-16-32(22,24)2)42-28(39)9-7-5-4-6-8-26(36)37/h10,13,19,22-25,29-31H,4-9,11-12,14-18H2,1-3H3,(H,36,37)/t22-,23+,24+,25-,29+,30-,31-,32+,33-,34-/m1/s1 | |
| Standard InChI Key: | WNMNOTRKSZQFML-NDESRDLBSA-N | |
| SMILES: | OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C | |
Molecular propeties
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| AlogP: | 5.78 | |
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| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 10 | |
| Number of rings: | 6 | |
| Molecular Weight: | 598.31 | |
| Topological polar surface area: | 129 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.765 | |
| Number of carbons: | 34 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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