| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229526
Max Phase: Preclinical
Molecular Formula: C10H12O4
Molecular Weight: 196.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC1=C(C)C(=O)C=C(OC)C1=O
Standard InChI: InChI=1S/C10H12O4/c1-6-7(5-13-2)10(12)9(14-3)4-8(6)11/h4H,5H2,1-3H3
Standard InChI Key: DENRMFYMQMGYPD-UHFFFAOYSA-N
Associated Targets(non-human)
Phytophthora capsici 336 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: 196.20 | Molecular Weight (Monoisotopic): 196.0736 | AlogP: 0.63 | #Rotatable Bonds: 3 |
| 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: 0.77 | CX LogD: 0.77 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.62 | Np Likeness Score: 1.81 |
References
| 1. Chen JT, Su HJ, Huang JW.. (2012) Isolation and identification of secondary metabolites of Clitocybe nuda responsible for inhibition of zoospore germination of Phytophthora capsici., 60 (30): [PMID:22738079] [10.1021/jf301570y] |
Source
Source(1):