| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2230200
Max Phase: Preclinical
Molecular Formula: C13H16O6
Molecular Weight: 268.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C(C)C(C)=O)C1(OC(C)=O)OC(=O)C=C1OC
Standard InChI: InChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3
Standard InChI Key: MNZYWYKDSAVJSR-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthomonas campestris 200 Activities
Bacillus subtilis 32866 Activities
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Cirsium arvense 30 Activities
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Elymus repens 18 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: 268.26 | Molecular Weight (Monoisotopic): 268.0947 | AlogP: 1.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.90 | 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: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: 1.63 |
References
| 1. Evidente A, Berestetskiy A, Cimmino A, Tuzi A, Superchi S, Melck D, Andolfi A.. (2009) Papyracillic acid, a phytotoxic 1,6-dioxaspiro[4,4]nonene produced by Ascochyta agropyrina Var. nana, a potential mycoherbicide for Elytrigia repens biocontrol., 57 (23): [PMID:19891481] [10.1021/jf903499y] |
Source
Source(1):