| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436931
Max Phase: Preclinical
Molecular Formula: C19H18O11
Molecular Weight: 422.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(O)ccc2oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
Standard InChI: InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-8(22)4-10-12(15(18)25)13(23)7-3-6(21)1-2-9(7)28-10/h1-4,11,14,16-17,19-22,24-27H,5H2/t11-,14-,16+,17-,19+/m1/s1
Standard InChI Key: CTPSYMVKWIMJIS-GPRNFGOXSA-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: 422.34 | Molecular Weight (Monoisotopic): 422.0849 | AlogP: -0.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 190.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.91 | CX Basic pKa: | CX LogP: 0.13 | CX LogD: 0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: 2.14 |
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):