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ID: ALA2252759
Max Phase: Preclinical
Molecular Formula: C14H16O4
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)OC(C)(C)C(CC(=O)O)=C2
Standard InChI: InChI=1S/C14H16O4/c1-14(2)10(7-13(15)16)6-9-4-5-11(17-3)8-12(9)18-14/h4-6,8H,7H2,1-3H3,(H,15,16)
Standard InChI Key: MHLOJQRDVOFWND-UHFFFAOYSA-N
Associated Targets(non-human)
Aphididae 16 Activities
Leptinotarsa decemlineata 1161 Activities
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Sitophilus granarius 35 Activities
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Trogoderma granarium 29 Activities
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Tribolium confusum 93 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 248.28 | Molecular Weight (Monoisotopic): 248.1049 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 2.08 | CX LogD: -1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: 0.92 |
References
| 1. Szczepanik M, Obara R, Szumny A, Gabryś B, Halarewicz-Pacan A, Nawrot J, Wawrzeńczyk C.. (2005) Synthesis and insect antifeedant activity of precocene derivatives with lactone moiety., 53 (15): [PMID:16028972] [10.1021/jf058034j] |
Source
Source(1):