| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265824
Max Phase: Preclinical
Molecular Formula: C17H16O6
Molecular Weight: 316.31
Associated Items:
Representations
Canonical SMILES: COc1cc(O)cc([C@@H]2CC(=O)c3c(OC)cc(O)cc3O2)c1
Standard InChI: InChI=1S/C17H16O6/c1-21-12-4-9(3-10(18)5-12)14-8-13(20)17-15(22-2)6-11(19)7-16(17)23-14/h3-7,14,18-19H,8H2,1-2H3/t14-/m0/s1
Standard InChI Key: GPUAJJVYZBWDKF-AWEZNQCLSA-N
Associated Targets(non-human)
Vibrio harveyi 399 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 316.31 | Molecular Weight (Monoisotopic): 316.0947 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: 1.66 |
References
| 1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
Source
Source(1):