Molecule Details
| InChIKey | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
|---|---|
| Compound Name | Digitoxigenin |
| Canonical SMILES | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.19 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04177 |
|---|---|
| Drug Name | Digitoxigenin |
| CAS Number | 143-62-4 |
| Groups | experimental |
| ATC Codes | nan |
| Description | Digitoxigenin is a cardenolide which is the aglycon of digitoxin. |
Categories: Cardanolides Cardenolides Cardiac Glycosides Fused-Ring Compounds Glycosides Steroids
Cross-references: BindingDB: 66977 ChEBI: 42219 CHEMBL1453 ChemSpider: 3571902 PDB: DTX PubChem:4369270 PubChem:46508220 Wikipedia: Digitoxigenin ZINC: ZINC000003875959
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05023 | ATP1A1 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.2 | IC50 | ChEMBL |
| P05026 | ATP1B1 | Homo sapiens | Human | PF00287 | 7.2 | IC50 | ChEMBL |
| P13637 | ATP1A3 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.2 | IC50 | ChEMBL |
| P14415 | ATP1B2 | Homo sapiens | Human | PF00287 | 7.2 | IC50 | ChEMBL |
| P50993 | ATP1A2 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.2 | IC50 | ChEMBL |
| P54709 | ATP1B3 | Homo sapiens | Human | PF00287 | 7.2 | IC50 | ChEMBL |
| P54710 | FXYD2 | Homo sapiens | Human | PF02038 | 7.2 | IC50 | ChEMBL |
| Q13733 | ATP1A4 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.2 | IC50 | ChEMBL |
| P54707 | ATP12A | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 PF08282 | 7.1 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05023 | ATP1A1 | Sodium/potassium-transporting ATPase subunit alpha-1 | inhibitor | targets |