| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252757
Max Phase: Preclinical
Molecular Formula: C15H17IO5
Molecular Weight: 404.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)[C@@H]1OC(=O)C[C@]1(I)C(C)(C)O2
Standard InChI: InChI=1S/C15H17IO5/c1-14(2)15(16)7-12(17)20-13(15)8-5-10(18-3)11(19-4)6-9(8)21-14/h5-6,13H,7H2,1-4H3/t13-,15+/m0/s1
Standard InChI Key: GRPFAUKPBXXOEI-DZGCQCFKSA-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: 404.20 | Molecular Weight (Monoisotopic): 404.0121 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| 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: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: 1.31 |
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):