| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649529
Max Phase: Preclinical
Molecular Formula: C23H22O11
Molecular Weight: 474.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C23H22O11/c1-2-31-22(30)21-19(28)18(27)20(29)23(34-21)32-12-7-13(25)17-14(26)9-15(33-16(17)8-12)10-3-5-11(24)6-4-10/h3-9,18-21,23-25,27-29H,2H2,1H3/t18-,19-,20+,21-,23+/m0/s1
Standard InChI Key: ZPLSXLOSDYMYJW-KHYDEXNFSA-N
Associated Targets(Human)
Beta-glucuronidase 537 Activities
Molecule Features
| Natural Product: Yes | 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: 474.42 | Molecular Weight (Monoisotopic): 474.1162 | AlogP: 0.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 176.12 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.30 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: 1.49 |
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):