ID: ALA4084163
Chembl Id: CHEMBL4084163
PubChem CID: 101420571
Max Phase: Preclinical
Molecular Formula: C35H50O7
Molecular Weight: 582.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC(=O)[C@@H]4[C@]56CC[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
Standard InChI: InChI=1S/C35H50O7/c1-20(2)15-26(37)42-25-18-29(3,4)17-22-21-16-23(36)27-32(8,31(21,7)11-13-34(22,25)28(38)39)10-9-24-30(5,6)35(40)14-12-33(24,27)19-41-35/h15-16,22,24-25,27,40H,9-14,17-19H2,1-8H3,(H,38,39)/t22-,24-,25+,27-,31+,32+,33+,34-,35-/m0/s1
Standard InChI Key: JJGBFHBHEWCFPH-VZOHEPHSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 582.78 | Molecular Weight (Monoisotopic): 582.3557 | AlogP: 6.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.34 | CX Basic pKa: | CX LogP: 6.32 | CX LogD: 3.39 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: 3.22 |
| 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] |
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