| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Diosniposide B
ID: ALA5276849
Chembl Id: CHEMBL5276849
Max Phase: Preclinical
Molecular Formula: C21H24O10
Molecular Weight: 436.41
Associated Items:
Names and Identifiers
Canonical SMILES: COc1c(O)cc2c(c1OC)-c1c(ccc(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c1O)CC2
Standard InChI: InChI=1S/C21H24O10/c1-28-18-10(22)7-9-4-3-8-5-6-11(14(23)12(8)13(9)19(18)29-2)30-21-17(26)15(24)16(25)20(27)31-21/h5-7,15-17,20-27H,3-4H2,1-2H3/t15-,16-,17-,20+,21-/m1/s1
Standard InChI Key: STOTXRWTKRYEHR-NXWJKSKQSA-N
Alternative Forms
Associated Targets(non-human)
C6 (2371 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 436.41 | Molecular Weight (Monoisotopic): 436.1369 | AlogP: 0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 158.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.34 | CX Basic pKa: | CX LogP: 0.96 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 2.16 |
References
| 1. Tóth B, Hohmann J, Vasas A.. (2018) Phenanthrenes: A Promising Group of Plant Secondary Metabolites., 81 (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619] |
Source
Source(1):