| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252207
Max Phase: Preclinical
Molecular Formula: C17H16O2
Molecular Weight: 252.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C\c1ccccc1)OCCc1ccccc1
Standard InChI: InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11-
Standard InChI Key: MJQVZIANGRDJBT-QXMHVHEDSA-N
Associated Targets(non-human)
Cladosporium herbarum 157 Activities
Spodoptera littoralis 798 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Artemia salina 1320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 252.31 | Molecular Weight (Monoisotopic): 252.1150 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: 0.17 |
References
| 1. Labbé C, Faini F, Villagrán C, Coll J, Rycroft DS.. (2005) Antifungal and insect antifeedant 2-phenylethanol esters from the liverwort Balantiopsis cancellata from Chile., 53 (2): [PMID:15656657] [10.1021/jf048935c] |
Source
Source(1):