| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575213
Max Phase: Preclinical
Molecular Formula: C23H26O8
Molecular Weight: 430.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)[C@@H](COC(=O)CC(C)C)c2cc(C=O)cc(OC)c2O)ccc1O
Standard InChI: InChI=1S/C23H26O8/c1-13(2)7-21(26)31-12-17(16-8-14(11-24)9-20(30-4)23(16)28)22(27)15-5-6-18(25)19(10-15)29-3/h5-6,8-11,13,17,25,28H,7,12H2,1-4H3/t17-/m0/s1
Standard InChI Key: UPBQHHRBDWWYCJ-KRWDZBQOSA-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: 430.45 | Molecular Weight (Monoisotopic): 430.1628 | AlogP: 3.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 119.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.46 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 0.70 |
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):