| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088357
Max Phase: Preclinical
Molecular Formula: C30H52O
Molecular Weight: 428.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](O)CC[C@@]21C)C(C)C
Standard InChI: InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-11-12-26-29(25,6)18-15-27-28(5)17-14-24(31)19-23(28)13-16-30(26,27)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3/t21-,22-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Standard InChI Key: SNQGOMFJKZJVJY-CPECYEHCSA-N
Associated Targets(non-human)
Brugia malayi 1377 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: 428.75 | Molecular Weight (Monoisotopic): 428.4018 | AlogP: 8.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.14 | CX LogD: 8.14 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 2.96 |
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):