| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252776
Max Phase: Preclinical
Molecular Formula: C26H30O6
Molecular Weight: 438.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2C(=O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
Standard InChI: InChI=1S/C26H30O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-12,14-15,20,22-25H,2,13H2,1,3-5H3/b12-11+/t15-,20+,22+,23+,24-,25+,26-/m0/s1
Standard InChI Key: QUIOFBAKMJWQEO-UFQTXSPKSA-N
Associated Targets(non-human)
Zymoseptoria tritici 367 Activities
Puccinia graminis f. tritici 35 Activities
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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
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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: 438.52 | Molecular Weight (Monoisotopic): 438.2042 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 2.33 |
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):