ID: ALA498117
Max Phase: Preclinical
Molecular Formula: C10H14O4
Molecular Weight: 198.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](O)[C@@H]1C=CC(C2CCC(=O)O2)O1
Standard InChI: InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8?,9?/m0/s1
Standard InChI Key: SJSGYYGIRSKXTM-MSIFESELSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 0.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.36 | CX LogD: 0.36 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.52 | Np Likeness Score: 2.98 |
| 1. Evidente A, Andolfi A, Fiore M, Spanu E, Maddau L, Franceschini A, Marras F, Motta A.. (2006) Diplobifuranylones A and B, 5'-monosubstituted tetrahydro-2H-bifuranyl-5-ones produced by Diplodia corticola, a fungus pathogen of cork oak., 69 (4): [PMID:16643050] [10.1021/np050393l] |
Source(1):
