| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA318151
Max Phase: Preclinical
Molecular Formula: C11H11NO3
Molecular Weight: 205.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cn(OC)c2ccccc12
Standard InChI: InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3
Standard InChI Key: JAAYVMHPQAMBJS-UHFFFAOYSA-N
Associated Targets(non-human)
Plenodomus lingam 178 Activities
Molecule Features
| Natural Product: Yes | 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: 205.21 | Molecular Weight (Monoisotopic): 205.0739 | AlogP: 1.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | 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: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.04 |
References
| 1. Pedras MS, Sorensen JL, Okanga FI, Zaharia IL.. (1999) Wasalexins A and B, new phytoalexins from wasabi: isolation, synthesis, and antifungal activity., 9 (20): [PMID:10571166] [10.1016/s0960-894x(99)00523-5] |
Source
Source(1):