| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908076
Max Phase: Preclinical
Molecular Formula: C18H22O3
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 6A-Hydroxyestrone
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CCC2=O
Standard InChI: InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1
Standard InChI Key: HTORTGVWUGQTHQ-WUAUYOTNSA-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: 286.37 | Molecular Weight (Monoisotopic): 286.1569 | AlogP: 3.31 | #Rotatable Bonds: 0 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 2.40 |
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):