ID: ALA2230201
Chembl Id: CHEMBL2230201
PubChem CID: 67609664
Max Phase: Preclinical
Molecular Formula: C13H16O6
Molecular Weight: 268.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1=CC(=O)O/C1=C(\COC(C)=O)C(C)C(C)=O
Standard InChI: InChI=1S/C13H16O6/c1-7(8(2)14)10(6-18-9(3)15)13-11(17-4)5-12(16)19-13/h5,7H,6H2,1-4H3/b13-10+
Standard InChI Key: UJJFPFBKMYTWKC-JLHYYAGUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.26 | Molecular Weight (Monoisotopic): 268.0947 | AlogP: 1.12 | #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: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: 1.25 |
| 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] |
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