| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908041
Max Phase: Preclinical
Molecular Formula: C21H36O3
Molecular Weight: 336.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1
Standard InChI Key: SCPADBBISMMJAW-OYMMSLOLSA-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: 336.52 | Molecular Weight (Monoisotopic): 336.2664 | AlogP: 3.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 2.69 |
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):