| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252775
Max Phase: Preclinical
Molecular Formula: C17H26O5
Molecular Weight: 310.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)C[C@@H]1C
Standard InChI: InChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1
Standard InChI Key: KFRZYNUEUBAILG-UQHHHJTPSA-N
Associated Targets(non-human)
Zymoseptoria tritici 367 Activities
Puccinia graminis f. tritici 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmopara viticola 181 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phytophthora infestans 820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Parastagonospora nodorum 325 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.39 | Molecular Weight (Monoisotopic): 310.1780 | AlogP: 1.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.94 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 2.96 |
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):