Desacetylbufotalin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL463065 | |
| PubChem: | 12358889 | |
| IUPAC: | 5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one | |
| Standard InChI: | InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1 | |
| Standard InChI Key: | MWFCMSURKYLINK-QDLCSJEJSA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C | |
Molecular propeties
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| AlogP: | 3.21 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 402.24 | |
| Topological polar surface area: | 87 | |
| 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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