ID: ALA497102
Chembl Id: CHEMBL497102
PubChem CID: 13945597
Max Phase: Preclinical
Molecular Formula: C22H34O5
Molecular Weight: 378.51
Molecule Type: Small molecule
Associated Items:
Synonyms: stolonidiol acetate | stolonidiol acetate|CHEMBL497102
Canonical SMILES: C=C1CC[C@@H]2O[C@]2(COC(C)=O)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
Standard InChI: InChI=1S/C22H34O5/c1-14-6-7-17-21(26-17,13-25-15(2)23)12-18-22(27-18)16(19(3,4)24)9-11-20(22,5)10-8-14/h16-18,24H,1,6-13H2,2-5H3/t16-,17-,18+,20+,21-,22-/m0/s1
Standard InChI Key: WJHBGSKUBYCXPS-YGFCNAKASA-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: 378.51 | Molecular Weight (Monoisotopic): 378.2406 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 3.41 |
| 1. Yabe T, Yamada H, Shimomura M, Miyaoka H, Yamada Y.. (2000) Induction of choline acetyltransferase activity in cholinergic neurons by stolonidiol: structure-activity relationship., 63 (4): [PMID:10785408] [10.1021/np990263a] |
Source(1):
