| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4209202
Max Phase: Preclinical
Molecular Formula: C7H8O4
Molecular Weight: 156.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O
Standard InChI: InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1
Standard InChI Key: DMSMEGJRXZJGIS-DSYKOEDSSA-N
Associated Targets(non-human)
Quinone oxidoreductase 288 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 156.14 | Molecular Weight (Monoisotopic): 156.0423 | AlogP: -0.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: | CX LogP: -0.78 | CX LogD: -0.78 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.51 | Np Likeness Score: 3.03 |
References
| 1. Zhang PL, Han Y, Zhang LT, Wang XL, Shen T, Ren D, Lou H, Wang XN.. (2017) Botrysphones A-C and Botrysphins A-F, Triketides and Diterpenoids from the Fungus Botrysphaeria laricina., 80 (6): [PMID:28609099] [10.1021/acs.jnatprod.6b01196] |
Source
Source(1):