| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3526998
Max Phase: Preclinical
Molecular Formula: C24H32O9
Molecular Weight: 464.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O
Standard InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1
Standard InChI Key: FQYGGFDZJFIDPU-PHEYUCJMSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 2B7 787 Activities
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: 464.51 | Molecular Weight (Monoisotopic): 464.2046 | AlogP: 0.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 156.91 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 1.22 | CX LogD: -2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: 2.24 |
References
| 1. Sneitz N, Vahermo M, Mosorin J, Laakkonen L, Poirier D, Finel M.. (2013) Regiospecificity and stereospecificity of human UDP-glucuronosyltransferases in the glucuronidation of estriol, 16-epiestriol, 17-epiestriol, and 13-epiestradiol., 41 (3): [PMID:23288867] [10.1124/dmd.112.049072] |
Source
Source(1):