| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2228914
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC1=C(OC)C(=O)C=C(OC)C1=O
Standard InChI: InChI=1S/C13H18O4/c1-4-5-6-7-9-12(15)11(16-2)8-10(14)13(9)17-3/h8H,4-7H2,1-3H3
Standard InChI Key: YJEYKGYXRULVGP-UHFFFAOYSA-N
Associated Targets(non-human)
Agrostis stolonifera 91 Activities
Lactuca sativa 1092 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: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: 2.18 |
References
| 1. Mizuno CS, Rimando AM, Duke SO.. (2010) Phytotoxic activity of quinones and resorcinolic lipid derivatives., 58 (7): [PMID:20232851] [10.1021/jf100108c] |
Source
Source(1):