| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4526707
Max Phase: Preclinical
Molecular Formula: C22H22O7
Molecular Weight: 398.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2COC(C)=O)ccc1O
Standard InChI: InChI=1S/C22H22O7/c1-13(24)28-12-17-16-9-14(5-4-8-23)10-20(27-3)22(16)29-21(17)15-6-7-18(25)19(11-15)26-2/h4-11,17,21,25H,12H2,1-3H3/b5-4+/t17-,21+/m1/s1
Standard InChI Key: RATHWHQMVNHBER-FLWKIERCSA-N
Associated Targets(non-human)
Trypanosoma congolense 178 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 398.41 | Molecular Weight (Monoisotopic): 398.1366 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: 1.91 |
References
| 1. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K.. (2019) Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity., 82 (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670] |
Source
Source(1):