| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Citrinal B
ID: ALA5272509
Chembl Id: CHEMBL5272509
Max Phase: Preclinical
Molecular Formula: C15H22O5
Molecular Weight: 282.34
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=C2[C@H](C)[C@@H](C)O[C@]23O[C@H](C)[C@@H](C)O[C@@]3(O)CC1=O
Standard InChI: InChI=1S/C15H22O5/c1-7-9(3)19-15-13(7)8(2)12(16)6-14(15,17)18-10(4)11(5)20-15/h7,9-11,17H,6H2,1-5H3/t7-,9-,10-,11-,14+,15+/m1/s1
Standard InChI Key: ZKJBPMKFQZIISQ-BGBIVJGGSA-N
Alternative Forms
Associated Targets(Human)
HSD11B1 Tclin 11-beta-hydroxysteroid dehydrogenase 1 (5910 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 282.34 | Molecular Weight (Monoisotopic): 282.1467 | AlogP: 1.54 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.95 | CX Basic pKa: ┄ | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: 1.83 |
References
| 1. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z.. (2020) Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development., 191 [PMID:32088493] [10.1016/j.ejmech.2020.112134] |
Source
Source(1):