| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196938
Max Phase: Preclinical
Molecular Formula: C36H52O15
Molecular Weight: 724.80
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]3OC(=O)CCC)[C@H]12
Standard InChI: InChI=1S/C36H52O15/c1-6-11-25(37)44-18-21-16-17-22-23(34(42)43)19-46-35(30(21)22)51-36-33(50-29(41)15-10-5)32(49-28(40)14-9-4)31(48-27(39)13-8-3)24(47-36)20-45-26(38)12-7-2/h16,19,22,24,30-33,35-36H,6-15,17-18,20H2,1-5H3,(H,42,43)/t22-,24-,30-,31-,32+,33-,35+,36+/m1/s1
Standard InChI Key: KCVWMVSEMUOROB-FWEHOHBESA-N
Associated Targets(non-human)
Xanthine dehydrogenase 2296 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 |
|---|
Properties
| Molecular Weight: 724.80 | Molecular Weight (Monoisotopic): 724.3306 | AlogP: 4.44 | #Rotatable Bonds: 20 |
| Polar Surface Area: 196.49 | Molecular Species: ACID | HBA: 14 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 2.13 |
| Aromatic Rings: 0 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: 1.45 |
References
| 1. Chen JS, Wang MX, Wang MM, Zhang YK, Guo X, Chen YY, Zhang MQ, Sun JY, Liu YF, Liu C.. (2022) Synthesis and biological evaluation of geniposide derivatives as inhibitors of hyperuricemia, inflammatory and fibrosis., 237 [PMID:35468514] [10.1016/j.ejmech.2022.114379] |
Source
Source(1):