| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229459
Max Phase: Preclinical
Molecular Formula: C14H18O3
Molecular Weight: 234.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCO)cc2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C14H18O3/c1-14(2)6-4-11-8-10(5-7-15)9-12(16-3)13(11)17-14/h4,6,8-9,15H,5,7H2,1-3H3
Standard InChI Key: XSEXJCRLMZFKQK-UHFFFAOYSA-N
Associated Targets(non-human)
Colletotrichum fragariae 147 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: 234.29 | Molecular Weight (Monoisotopic): 234.1256 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: 2.19 |
References
| 1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO.. (2010) New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana., 58 (17): [PMID:20695429] [10.1021/jf101626g] |
Source
Source(1):