| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641100
Max Phase: Preclinical
Molecular Formula: C30H48O5
Molecular Weight: 488.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,23+,26-,27+,28+,29-,30?/m0/s1
Standard InChI Key: YHNHSSDLPGLYQH-MAVBWZAMSA-N
Associated Targets(non-human)
Beta-glucuronidase 93 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: 488.71 | Molecular Weight (Monoisotopic): 488.3502 | AlogP: 5.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.99 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.61 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 1.29 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: 3.28 |
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):