| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436927
Max Phase: Preclinical
Molecular Formula: C20H20O12
Molecular Weight: 452.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(=O)c3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O
Standard InChI: InChI=1S/C20H20O12/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)19(16(26)13(11)14(6)24)32-20-18(28)17(27)15(25)12(5-21)31-20/h2-4,12,15,17-18,20-23,25-28H,5H2,1H3/t12-,15-,17+,18-,20+/m1/s1
Standard InChI Key: ZHEOTFNZFFJRMY-DPZUNCSASA-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: 452.37 | Molecular Weight (Monoisotopic): 452.0955 | AlogP: -0.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 199.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.61 | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 2.02 |
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):