| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2228911
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC1=C(O)C(=O)C=C(OC)C1=O
Standard InChI: InChI=1S/C12H16O4/c1-3-4-5-6-8-11(14)9(13)7-10(16-2)12(8)15/h7,14H,3-6H2,1-2H3
Standard InChI Key: FBMXTRQNDXOPJU-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: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.70 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 0.57 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 2.26 |
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):