| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252771
Max Phase: Preclinical
Molecular Formula: C16H22O3
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H](C)C[C@@H](OC)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
Standard InChI: InChI=1S/C16H22O3/c1-10-7-15(19-4)16(3)13(11(10)2)6-5-12(8-17)14(16)9-18/h5,8-10,13-15H,2,6-7H2,1,3-4H3/t10-,13-,14-,15+,16-/m0/s1
Standard InChI Key: YXWNFPZXEUKCBB-AFWDSHEPSA-N
Associated Targets(non-human)
Zymoseptoria tritici 367 Activities
Puccinia graminis f. tritici 35 Activities
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Plasmopara viticola 181 Activities
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Phytophthora infestans 820 Activities
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Parastagonospora nodorum 325 Activities
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Molecule Features
| Natural Product: Yes | 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: 262.35 | Molecular Weight (Monoisotopic): 262.1569 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: 3.03 |
References
| 1. Brennan NJ, Larsen L, Lorimer SD, Perry NB, Chapin EL, Werk TL, Henry MJ, Hahn DR.. (2006) Fungicidal sesquiterpene dialdehyde cinnamates from Pseudowintera axillaris., 54 (2): [PMID:16417306] [10.1021/jf052585s] |
Source
Source(1):