ID: ALA2251286
Chembl Id: CHEMBL2251286
PubChem CID: 639693
Max Phase: Preclinical
Molecular Formula: C10H14O4
Molecular Weight: 198.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1C[C@H](O)/C=C\[C@@H](O)/C=C\C(=O)O1
Standard InChI: InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2-,5-4-/t7-,8-,9-/m1/s1
Standard InChI Key: MKPZLFSGCUYQEY-UNPLIRBPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 198.22 | Molecular Weight (Monoisotopic): 198.0892 | AlogP: 0.16 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.43 | Np Likeness Score: 3.16 |
| 1. Evidente A, Cimmino A, Berestetskiy A, Andolfi A, Motta A.. (2008) Stagonolides G-I and modiolide A, nonenolides produced by Stagonospora cirsii, a potential mycoherbicide for Cirsium arvense., 71 (11): [PMID:18959441] [10.1021/np800415w] |
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