The store will not work correctly when cookies are disabled.
ID: ALA5187974
Max Phase: Preclinical
Molecular Formula: C25H42O3
Molecular Weight: 390.61
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
Standard InChI: InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
Standard InChI Key: SQSAOEAQCNWNBE-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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: 390.61 | Molecular Weight (Monoisotopic): 390.3134 | AlogP: 7.56 | #Rotatable Bonds: 17 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 9.03 | CX LogD: 5.84 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: 0.03 |
References
| 1. Sahin C, Magomedova L, Ferreira TAM, Liu J, Tiefenbach J, Alves PS, Queiroz FJG, Oliveira AS, Bhattacharyya M, Grouleff J, Nogueira PCN, Silveira ER, Moreira DC, Leite JRSA, Brand GD, Uehling D, Poda G, Krause H, Cummins CL, Romeiro LAS.. (2022) Phenolic Lipids Derived from Cashew Nut Shell Liquid to Treat Metabolic Diseases., 65 (3.0): [PMID:35089724] [10.1021/acs.jmedchem.1c01542] |
