ID: ALA2230204
Chembl Id: CHEMBL2230204
PubChem CID: 23730436
Max Phase: Preclinical
Molecular Formula: C12H16O5
Molecular Weight: 240.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1[C@H](C)[C@](C)(OC)O[C@]12OC(=O)C=C2OC
Standard InChI: InChI=1S/C12H16O5/c1-7-8(2)12(17-11(7,3)15-5)9(14-4)6-10(13)16-12/h6-7H,2H2,1,3-5H3/t7-,11+,12+/m0/s1
Standard InChI Key: KXOFTNMGLNQQNY-UPZJHPNMSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 240.25 | Molecular Weight (Monoisotopic): 240.0998 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.54 | Np Likeness Score: 2.19 |
| 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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