| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278243
Max Phase: Preclinical
Molecular Formula: C35H34O8
Molecular Weight: 582.65
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)20-10-23-8-16-27(38)17-9-23)29(24-11-18-28(39)19-12-24)4-2-3-25(36)13-5-22-6-14-26(37)15-7-22/h2,4,6-12,14-21,25,29,36-39,41-42H,3,5,13H2,1H3/b4-2+,20-10+/t25-,29+/m1/s1
Standard InChI Key: DHYXVFFHVYUZJU-PEVIGJGQSA-N
Associated Targets(non-human)
J774.1 238 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 582.65 | Molecular Weight (Monoisotopic): 582.2254 | AlogP: 6.19 | #Rotatable Bonds: 12 |
| Polar Surface Area: 147.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.94 | CX Basic pKa: | CX LogP: 7.30 | CX LogD: 6.69 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.07 | Np Likeness Score: 1.26 |
References
| 1. Vanucci-Bacqué C, Bedos-Belval F.. (2021) Anti-inflammatory activity of naturally occuring diarylheptanoids - A review., 31 [PMID:33422907] [10.1016/j.bmc.2020.115971] |
Source
Source(1):