| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576547
Max Phase: Preclinical
Molecular Formula: C34H44O18
Molecular Weight: 740.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
Standard InChI: InChI=1S/C34H44O18/c1-16-24(41)28(51-33-30(44)34(45,14-36)15-47-33)25(42)32(48-16)52-29-26(43)31(46-11-10-17-2-6-19(37)7-3-17)49-22(13-35)27(29)50-23(40)9-5-18-4-8-20(38)21(39)12-18/h2-9,12,16,22,24-33,35-39,41-45H,10-11,13-15H2,1H3/b9-5+/t16-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1
Standard InChI Key: WQVJDAHWKMESAS-MOSLXDOWSA-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: 740.71 | Molecular Weight (Monoisotopic): 740.2528 | AlogP: -2.26 | #Rotatable Bonds: 13 |
| Polar Surface Area: 283.98 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.17 | CX Basic pKa: | CX LogP: -0.15 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.06 | Np Likeness Score: 1.93 |
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):