| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272118
Max Phase: Preclinical
Molecular Formula: C18H18O5
Molecular Weight: 314.34
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCC[C@]3(COC1=O)CC1=C(C=C[C@@H]32)C(=O)C=C(O)C1=O
Standard InChI: InChI=1S/C18H18O5/c1-17-5-2-6-18(9-23-16(17)22)8-11-10(3-4-14(17)18)12(19)7-13(20)15(11)21/h3-4,7,14,20H,2,5-6,8-9H2,1H3/t14-,17+,18-/m1/s1
Standard InChI Key: OTNANCADCPMCEW-FHLIZLRMSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 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: 314.34 | Molecular Weight (Monoisotopic): 314.1154 | AlogP: 2.19 | #Rotatable Bonds: 0 |
| 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: 6.00 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 0.85 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: 2.62 |
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):