| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287138
Max Phase: Preclinical
Molecular Formula: C13H14O6
Molecular Weight: 266.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(=Cc1ccc(O)c(OC)c1)C(=O)OC
Standard InChI: InChI=1S/C13H14O6/c1-17-11-7-8(4-5-10(11)14)6-9(12(15)18-2)13(16)19-3/h4-7,14H,1-3H3
Standard InChI Key: KKVBUYPWNGJLMR-UHFFFAOYSA-N
Associated Targets(non-human)
Puccinia graminis f. sp. tritici 4 Activities
Puccinia coronata 20 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 266.25 | Molecular Weight (Monoisotopic): 266.0790 | AlogP: 1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.38 | Np Likeness Score: 0.55 |
References
| 1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M. (1997) Spore Germination Self-Inhibitors from Plant Pathogenic Fungi, 22 (4): [10.1584/jpestics.22.342] |
Source
Source(1):