| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230203
Max Phase: Preclinical
Molecular Formula: C12H16O5
Molecular Weight: 240.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)/C(=C\C(=O)OC)OC)C(C)C(C)=O
Standard InChI: InChI=1S/C12H16O5/c1-7(9(3)13)8(2)12(15)10(16-4)6-11(14)17-5/h6-7H,2H2,1,3-5H3/b10-6+
Standard InChI Key: GATQTJVEEDYMQG-UXBLZVDNSA-N
Associated Targets(non-human)
Cirsium arvense 30 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: 240.25 | Molecular Weight (Monoisotopic): 240.0998 | AlogP: 1.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.39 | Np Likeness Score: 0.94 |
References
| 1. Evidente A, Berestetskiy A, Cimmino A, Tuzi A, Superchi S, Melck D, Andolfi A.. (2009) Papyracillic acid, a phytotoxic 1,6-dioxaspiro[4,4]nonene produced by Ascochyta agropyrina Var. nana, a potential mycoherbicide for Elytrigia repens biocontrol., 57 (23): [PMID:19891481] [10.1021/jf903499y] |
Source
Source(1):