ID: ALA2252123
Max Phase: Preclinical
Molecular Formula: C11H14O5
Molecular Weight: 226.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(OC)c(OC)c1OC
Standard InChI: InChI=1S/C11H14O5/c1-13-8-6-5-7(11(12)16-4)9(14-2)10(8)15-3/h5-6H,1-4H3
Standard InChI Key: WYUKTYILRUMKBX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 226.23 | Molecular Weight (Monoisotopic): 226.0841 | AlogP: 1.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.99 | 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: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: -0.02 |
| 1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A.. (2007) Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach., 55 (23): [PMID:17927202] [10.1021/jf070014p] |
Source(1):
