| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217856
Max Phase: Preclinical
Molecular Formula: C29H34O18
Molecular Weight: 670.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O
Standard InChI: InChI=1S/C29H34O18/c1-41-11-5-9(3-4-10(11)32)25-27(47-29-24(40)22(38)18(34)15(8-31)46-29)20(36)16-12(43-25)6-13(26(42-2)19(16)35)44-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18+,21+,22+,23-,24-,28-,29+/m1/s1
Standard InChI Key: YZIZDIFQIQRZSM-KSQLDQACSA-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: 670.57 | Molecular Weight (Monoisotopic): 670.1745 | AlogP: -2.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 287.89 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: -2.42 | CX LogD: -2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.11 | Np Likeness Score: 1.59 |
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):