| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436933
Max Phase: Preclinical
Molecular Formula: C19H18O10
Molecular Weight: 406.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(O)ccc2oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c12
Standard InChI: InChI=1S/C19H18O10/c20-6-12-15(24)16(25)17(26)19(29-12)28-11-4-2-9(22)13-14(23)8-5-7(21)1-3-10(8)27-18(11)13/h1-5,12,15-17,19-22,24-26H,6H2/t12-,15-,16+,17-,19-/m1/s1
Standard InChI Key: PSDBZYXVXTYMAQ-PITHAFQJSA-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: 406.34 | Molecular Weight (Monoisotopic): 406.0900 | AlogP: -0.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 170.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.60 | CX Basic pKa: | CX LogP: 0.43 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: 2.00 |
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):