| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216736
Max Phase: Preclinical
Molecular Formula: C28H32O18
Molecular Weight: 656.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
Standard InChI: InChI=1S/C28H32O18/c1-41-25-12(43-27-22(39)20(37)16(33)13(6-29)44-27)5-11-15(18(25)35)19(36)26(24(42-11)8-2-3-9(31)10(32)4-8)46-28-23(40)21(38)17(34)14(7-30)45-28/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3/t13-,14-,16-,17+,20+,21+,22-,23-,27-,28+/m1/s1
Standard InChI Key: LFEVAVXNEAXTBG-KFWGHSHESA-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: 656.55 | Molecular Weight (Monoisotopic): 656.1589 | AlogP: -3.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 298.89 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.63 | CX Basic pKa: | CX LogP: -2.57 | CX LogD: -2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.11 | Np Likeness Score: 1.66 |
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):