| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2333938
Max Phase: Preclinical
Molecular Formula: C17H28O4
Molecular Weight: 296.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3Alpha,10Beta-Dihydroxycedryl Acetate
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)O[C@]1(C)C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@@H]2C[C@H](O)[C@H]3C
Standard InChI: InChI=1S/C17H28O4/c1-9-11(19)6-12-15(3,4)13-7-17(9,12)14(20)8-16(13,5)21-10(2)18/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13+,14+,16-,17-/m1/s1
Standard InChI Key: FJSCOUUZFFSRAM-VXZZJCSESA-N
Associated Targets(non-human)
Alpha-glucosidase MAL62 106 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 296.41 | Molecular Weight (Monoisotopic): 296.1988 | AlogP: 2.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 2.62 |
References
| 1. Sultan S, Choudhary MI, Khan SN, Fatima U, Atif M, Ali RA, Rahman AU, Fatmi MQ.. (2013) Fungal transformation of cedryl acetate and α-glucosidase inhibition assay, quantum mechanical calculations and molecular docking studies of its metabolites., 62 [PMID:23455027] [10.1016/j.ejmech.2013.01.036] |
Source
Source(1):