| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556386
Max Phase: Preclinical
Molecular Formula: C25H30O15
Molecular Weight: 570.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(COC(=O)c3ccc(O)c(O)c3)[C@H]2O)ccc1O
Standard InChI: InChI=1S/C25H30O15/c1-35-16-7-12(3-5-14(16)28)38-23-20(19(31)18(30)17(8-26)39-23)40-24-21(32)25(34,10-37-24)9-36-22(33)11-2-4-13(27)15(29)6-11/h2-7,17-21,23-24,26-32,34H,8-10H2,1H3/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1
Standard InChI Key: XHGRGZDCRMCJEW-KXQNOTADSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1953 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 570.50 | Molecular Weight (Monoisotopic): 570.1585 | AlogP: -1.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 234.29 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.55 | CX Basic pKa: | CX LogP: -0.45 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.12 | Np Likeness Score: 1.87 |
References
| 1. Kishore N, Kumar P, Shanker K, Verma AK.. (2019) Human disorders associated with inflammation and the evolving role of natural products to overcome., 179 [PMID:31255927] [10.1016/j.ejmech.2019.06.034] |
Source
Source(1):