| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4069217
Max Phase: Preclinical
Molecular Formula: C34H40O12
Molecular Weight: 640.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(CC3=C(O)C(C)(C)C(O)=C(C(C)=O)C3=O)c(O)c(C(=O)CCC)c2O)C1=O
Standard InChI: InChI=1S/C34H40O12/c1-8-10-19(36)22-25(39)15(12-17-27(41)21(14(3)35)31(45)33(4,5)29(17)43)24(38)16(26(22)40)13-18-28(42)23(20(37)11-9-2)32(46)34(6,7)30(18)44/h38-40,43-46H,8-13H2,1-7H3
Standard InChI Key: VBPFXBYVPNBBGM-UHFFFAOYSA-N
Associated Targets(non-human)
Nippostrongylus brasiliensis 122 Activities
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: 640.68 | Molecular Weight (Monoisotopic): 640.2520 | AlogP: 5.30 | #Rotatable Bonds: 11 |
| Polar Surface Area: 226.96 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 4 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 2.81 | CX Basic pKa: | CX LogP: 5.50 | CX LogD: -5.38 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.12 | Np Likeness Score: 1.23 |
References
| 1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N.. (2017) Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies., 129 [PMID:28231520] [10.1016/j.ejmech.2017.02.005] |
Source
Source(1):