| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4089801
Max Phase: Preclinical
Molecular Formula: C17H26O5
Molecular Weight: 310.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H](O)CC(=O)CCc1cc(O)c(O)c(OC)c1
Standard InChI: InChI=1S/C17H26O5/c1-3-4-5-6-13(18)11-14(19)8-7-12-9-15(20)17(21)16(10-12)22-2/h9-10,13,18,20-21H,3-8,11H2,1-2H3/t13-/m0/s1
Standard InChI Key: LLELTCZDTNTCBQ-ZDUSSCGKSA-N
Associated Targets(non-human)
Rodentolepis nana 555 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: 310.39 | Molecular Weight (Monoisotopic): 310.1780 | AlogP: 2.94 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 1.72 |
References
| 1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N.. (2017) Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies., 129 [PMID:28231520] [10.1016/j.ejmech.2017.02.005] |
Source
Source(1):