| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1630006
Max Phase: Preclinical
Molecular Formula: C13H18O3
Molecular Weight: 222.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/C=C/C(O)C#CC#C[C@@H](O)[C@H](C)O
Standard InChI: InChI=1S/C13H18O3/c1-3-4-5-8-12(15)9-6-7-10-13(16)11(2)14/h5,8,11-16H,3-4H2,1-2H3/b8-5+/t11-,12?,13+/m0/s1
Standard InChI Key: REGOORXTKQVNOO-XWRSLROKSA-N
Associated Targets(non-human)
Quinone oxidoreductase 288 Activities
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: 222.28 | Molecular Weight (Monoisotopic): 222.1256 | AlogP: 0.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: 2.62 |
References
| 1. Shin D, Yang JE, Lee SB, Nho CW.. (2010) SAR studies of gymnasterkoreayne derivatives with cancer chemopreventive activities., 20 (24): [PMID:21050753] [10.1016/j.bmcl.2010.07.066] |
Source
Source(1):