| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908039
Max Phase: Preclinical
Molecular Formula: C21H34O4
Molecular Weight: 350.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
Standard InChI: InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1
Standard InChI Key: VHYUGQIWISVBRT-SUTVCERISA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 2B4 139 Activities
UDP-glucuronosyltransferase 2B7 787 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: Small molecule | 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: 350.50 | Molecular Weight (Monoisotopic): 350.2457 | AlogP: 2.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 2.51 |
References
| 1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581] |
Source
Source(1):