ID: ALA522062
Chembl Id: CHEMBL522062
PubChem CID: 44583722
Max Phase: Preclinical
Molecular Formula: C24H36O7
Molecular Weight: 436.55
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-Acetoxystolonidiol Acetate | 2-acetoxystolonidiol acetate|CHEMBL522062
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)[C@H](OC(C)=O)C1
Standard InChI: InChI=1S/C24H36O7/c1-14-7-8-18-23(30-18,13-28-15(2)25)12-20-24(31-20)17(21(4,5)27)9-10-22(24,6)19(11-14)29-16(3)26/h17-20,27H,1,7-13H2,2-6H3/t17-,18-,19+,20+,22-,23-,24-/m0/s1
Standard InChI Key: JGNUHKAFRLWUOA-PXJJFVDNSA-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: 436.55 | Molecular Weight (Monoisotopic): 436.2461 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: 3.26 |
| 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] |
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