| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2228806
Max Phase: Preclinical
Molecular Formula: C29H32O6
Molecular Weight: 476.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccc(C(C)(C)C)cc3)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C29H32O6/c1-17-15-18(2)22(19(3)16-17)23-24(29(35-25(23)30)13-7-8-14-29)34-27(32)26(31)33-21-11-9-20(10-12-21)28(4,5)6/h9-12,15-16H,7-8,13-14H2,1-6H3
Standard InChI Key: KBSBUSXNIMSCPC-UHFFFAOYSA-N
Associated Targets(non-human)
Mythimna separata 3306 Activities
Ostrinia nubilalis 164 Activities
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Helicoverpa armigera 708 Activities
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Tetranychus cinnabarinus 1124 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: 476.57 | Molecular Weight (Monoisotopic): 476.2199 | AlogP: 5.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.90 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.04 | CX LogD: 8.04 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: 0.00 |
References
| 1. Liu Z, Lei Q, Li Y, Xiong L, Song H, Wang Q.. (2011) Design, synthesis, structure, and acaricidal/insecticidal activity of novel spirocyclic tetronic acid derivatives containing an oxalyl moiety., 59 (23): [PMID:22044426] [10.1021/jf203722z] |
Source
Source(1):