| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643758
Max Phase: Preclinical
Molecular Formula: C40H36O12
Molecular Weight: 708.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
Standard InChI: InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33?,39-,40-/m1/s1
Standard InChI Key: XETHJOZXBVWLLM-OEMJFCHDSA-N
Associated Targets(Human)
Beta-glucuronidase 537 Activities
Associated Targets(non-human)
Beta-glucuronidase 93 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 708.72 | Molecular Weight (Monoisotopic): 708.2207 | AlogP: 6.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 214.44 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 8 |
| #RO5 Violations: 4 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 7.85 | CX LogD: 7.39 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: 2.24 |
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):