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ID: ALA2252760
Max Phase: Preclinical
Molecular Formula: C15H18O5
Molecular Weight: 278.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)OC(C)(C)C(CC(=O)O)=C2
Standard InChI: InChI=1S/C15H18O5/c1-15(2)10(7-14(16)17)5-9-6-12(18-3)13(19-4)8-11(9)20-15/h5-6,8H,7H2,1-4H3,(H,16,17)
Standard InChI Key: MYUSVACFTIOJJZ-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: 278.30 | Molecular Weight (Monoisotopic): 278.1154 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: -1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: 1.05 |
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):