| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218806
Max Phase: Preclinical
Molecular Formula: C22H22O12
Molecular Weight: 478.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
Standard InChI: InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14+,17+,18-,22+/m1/s1
Standard InChI Key: PMKDGKVUENNUGX-UFJVGALSSA-N
Associated Targets(Human)
Neutrophil 395 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: 478.41 | Molecular Weight (Monoisotopic): 478.1111 | AlogP: -0.24 | #Rotatable Bonds: 5 |
| 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: 6.90 | CX Basic pKa: | CX LogP: 0.00 | CX LogD: -0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 2.09 |
References
| 1. Pawłowska K, Czerwińska ME, Wilczek M, Strawa J, Tomczyk M, Granica S.. (2018) Anti-inflammatory Potential of Flavonoids from the Aerial Parts of Corispermum marschallii., 81 (8): [PMID:30109803] [10.1021/acs.jnatprod.8b00152] |
Source
Source(1):