Desacetylcinobufagin
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL465893 | |
| PubChem: | 11877495 | |
| IUPAC: | ||
| Standard InChI: | InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,19+,20-,21-,22+,23-,24-/m1/s1 | |
| Standard InChI Key: | IXZHDDUFQVXHIL-UOAIQHMYSA-N | |
| SMILES: | 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)O)C)C | |
Molecular propeties
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| AlogP: | 3.23 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 6 | |
| Molecular Weight: | 400.22 | |
| Topological polar surface area: | 79.3 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.792 | |
| Number of carbons: | 24 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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