| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431787
Max Phase: Preclinical
Molecular Formula: C20H22O7
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@H]1CC=C[C@]32O
Standard InChI: InChI=1S/C20H22O7/c1-17-9-14(12-4-8-25-10-12)27-16(22)19(17,23)7-6-18-11-26-15(21)13(18)3-2-5-20(17,18)24/h2,4-5,8,10,13-14,23-24H,3,6-7,9,11H2,1H3/t13-,14-,17+,18-,19+,20-/m1/s1
Standard InChI Key: RUQALRIJPOPIRU-ACJWFVACSA-N
Associated Targets(non-human)
Giardia intestinalis 1290 Activities
Entamoeba histolytica 2676 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 374.39 | Molecular Weight (Monoisotopic): 374.1366 | AlogP: 1.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 3.44 |
References
| 1. Bautista E, Toscano A, Calzada F, Díaz E, Yépez-Mulia L, Ortega A.. (2013) Hydroxyclerodanes from Salvia shannoni., 76 (10): [PMID:24099364] [10.1021/np400606g] |
Source
Source(1):