| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436930
Max Phase: Preclinical
Molecular Formula: C14H8O6
Molecular Weight: 272.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(O)ccc2oc2cc3c(c(O)c12)OCO3
Standard InChI: InChI=1S/C14H8O6/c15-6-1-2-8-7(3-6)12(16)11-9(20-8)4-10-14(13(11)17)19-5-18-10/h1-4,15,17H,5H2
Standard InChI Key: BMRWSZGEVSNEOM-UHFFFAOYSA-N
Associated Targets(non-human)
BV-2 3710 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: 272.21 | Molecular Weight (Monoisotopic): 272.0321 | AlogP: 2.09 | #Rotatable Bonds: 0 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 1.57 |
References
| 1. Shi TX, Wang S, Zeng KW, Tu PF, Jiang Y.. (2013) Inhibitory constituents from the aerial parts of Polygala tenuifolia on LPS-induced NO production in BV2 microglia cells., 23 (21): [PMID:24042007] [10.1016/j.bmcl.2013.08.085] |
Source
Source(1):