| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280087
Max Phase: Preclinical
Molecular Formula: C20H22O5
Molecular Weight: 342.39
Associated Items:
Representations
Canonical SMILES: CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3[C@]4(CCC[C@]3(C)C(=O)O4)C2)C1=O
Standard InChI: InChI=1S/C20H22O5/c1-10(2)14-15(21)11-5-6-13-19(3)7-4-8-20(13,25-18(19)24)9-12(11)16(22)17(14)23/h5-6,10,13,23H,4,7-9H2,1-3H3/t13-,19+,20+/m1/s1
Standard InChI Key: NFLLWTNAXDSKKC-CWVNLOTRSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 Activities
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: 342.39 | Molecular Weight (Monoisotopic): 342.1467 | AlogP: 2.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.87 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 1.60 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 2.63 |
References
| 1. Troncoso ME, Germanó MJ, Arrieta VJ, García Bustos MF, Cifuente D, Cargnelutti DE, Lozano ES.. (2023) Antiparasitic Activity of Two Natural Terpenes from Salvia cuspidata against Leishmania amazonensis., 86 (4): [PMID:36857574] [10.1021/acs.jnatprod.2c00976] |
Source
Source(1):