ID: ALA4085618
Chembl Id: CHEMBL4085618
PubChem CID: 137648723
Max Phase: Preclinical
Molecular Formula: C29H44O6
Molecular Weight: 488.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1[C@H](C)C[C@@H](O)[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]56CO[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C29H44O6/c1-16-13-21(30)28(23(31)32)12-11-25(5)18(22(28)17(16)2)7-8-20-26(25,6)10-9-19-24(3,4)29(33)34-14-27(19,20)15-35-29/h7,16-17,19-22,30,33H,8-15H2,1-6H3,(H,31,32)/t16-,17+,19+,20+,21-,22+,25-,26-,27-,28-,29+/m1/s1
Standard InChI Key: ABMUOIAABSFLOU-BTVYCAHUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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: 488.67 | Molecular Weight (Monoisotopic): 488.3138 | AlogP: 4.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.22 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.44 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 1.48 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: 2.81 |
| 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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