| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091286
Max Phase: Preclinical
Molecular Formula: C32H38O7
Molecular Weight: 534.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CCC/C(=C\c3ccc(OC4CCCOC4)c(OC)c3)C2=O)ccc1OC1CCCOC1
Standard InChI: InChI=1S/C32H38O7/c1-34-30-18-22(10-12-28(30)38-26-8-4-14-36-20-26)16-24-6-3-7-25(32(24)33)17-23-11-13-29(31(19-23)35-2)39-27-9-5-15-37-21-27/h10-13,16-19,26-27H,3-9,14-15,20-21H2,1-2H3/b24-16+,25-17+
Standard InChI Key: VXDRDZAIQRMTLK-MUPYBJATSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 3 821 Activities
Associated Targets(non-human)
Testosterone 17-beta-dehydrogenase 3 232 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 534.65 | Molecular Weight (Monoisotopic): 534.2618 | AlogP: 6.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -0.03 |
References
| 1. Hu GX, Liang G, Chu Y, Li X, Lian QQ, Lin H, He Y, Huang Y, Hardy DO, Ge RS.. (2010) Curcumin derivatives inhibit testicular 17beta-hydroxysteroid dehydrogenase 3., 20 (8): [PMID:20346654] [10.1016/j.bmcl.2010.02.089] |
Source
Source(1):