ID: ALA1221460
Chembl Id: CHEMBL1221460
PubChem CID: 10791645
Max Phase: Preclinical
Molecular Formula: C30H48O6
Molecular Weight: 504.71
Molecule Type: Small molecule
Associated Items:
Synonyms: Epihippuristanol 3-Acetate | Epihippuristanol 3-Acetate|CHEMBL1221460|NMENKWADYNCEKW-CAYRAOEMSA-|NMENKWADYNCEKW-CAYRAOEMSA-N|BDBM50482554|InChI=1/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-23(35-30)13-21-20-9-8-18-12-19(34-17(2)31)10-11-27(18,5)24(20)22(32)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1
Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C1
Standard InChI: InChI=1S/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-23(35-30)13-21-20-9-8-18-12-19(34-17(2)31)10-11-27(18,5)24(20)22(32)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1
Standard InChI Key: NMENKWADYNCEKW-CAYRAOEMSA-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: 504.71 | Molecular Weight (Monoisotopic): 504.3451 | AlogP: 4.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.86 | CX Basic pKa: ┄ | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: 3.08 |
| 1. Bordeleau ME, Mori A, Oberer M, Lindqvist L, Chard LS, Higa T, Belsham GJ, Wagner G, Tanaka J, Pelletier J.. (2006) Functional characterization of IRESes by an inhibitor of the RNA helicase eIF4A., 2 (4): [PMID:16532013] [10.1038/nchembio776] |
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