| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1908075
Max Phase: Preclinical
Molecular Formula: C18H24O4
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 6A-Hydroxyestriol
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
Standard InChI: InChI=1S/C18H24O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14-17,19-22H,4-5,7-8H2,1H3/t11-,12-,14+,15+,16-,17+,18+/m1/s1
Standard InChI Key: AAKRPOLRKWJRRV-GUFONKDNSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-1 448 Activities
UDP-glucuronosyltransferase 1A4 288 Activities
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UDP-glucuronosyltransferase 2B15 172 Activities
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UDP-glucuronosyltransferase 2B7 787 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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 |
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Properties
| Molecular Weight: 304.39 | Molecular Weight (Monoisotopic): 304.1675 | AlogP: 2.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: 2.62 |
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):