| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649228
Max Phase: Preclinical
Molecular Formula: C25H26O10
Molecular Weight: 486.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H26O10/c1-2-3-9-32-24(31)23-21(29)20(28)22(30)25(35-23)33-14-10-15(26)19-16(27)12-17(34-18(19)11-14)13-7-5-4-6-8-13/h4-8,10-12,20-23,25-26,28-30H,2-3,9H2,1H3/t20-,21-,22+,23-,25+/m0/s1
Standard InChI Key: OCOZNZYDJHAIDF-LYVDORBWSA-N
Associated Targets(Human)
Beta-glucuronidase 537 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 486.47 | Molecular Weight (Monoisotopic): 486.1526 | AlogP: 1.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 155.89 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 1.33 |
References
| 1. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
Source
Source(1):