| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215718
Max Phase: Preclinical
Molecular Formula: C7H9ClO4
Molecular Weight: 192.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)[C@H](Cl)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C7H9ClO4/c1-12-4-2-3(9)5(8)7(11)6(4)10/h2,5-7,10-11H,1H3/t5-,6+,7-/m0/s1
Standard InChI Key: QSEIAQVQXUHJCV-XVMARJQXSA-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: 192.60 | Molecular Weight (Monoisotopic): 192.0189 | AlogP: -0.57 | #Rotatable Bonds: 1 |
| 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: 12.55 | CX Basic pKa: | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 2.00 |
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):