| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3309453
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=C1C/C=C(/C)CC/C=C(/C)CC1=O
Standard InChI: InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8-,13-7-
Standard InChI Key: CAULGCQHVOVVRN-SVGXSMIJSA-N
Associated Targets(non-human)
Steroid 5-alpha-reductase 1 193 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: 218.34 | Molecular Weight (Monoisotopic): 218.1671 | AlogP: 4.36 | #Rotatable Bonds: 0 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: 2.61 |
References
| 1. Srivilai J, Khorana N, Waranuch N, Suphrom N, Ingkaninan K.. (2014) Conformational analysis of an anti-androgenic, (E,E)-8-hydroxygermacrene B, using NOESY and dynamic NMR spectroscopy., 24 (15): [PMID:24951332] [10.1016/j.bmcl.2014.05.057] |
Source
Source(1):