ID: ALA3745730
Chembl Id: CHEMBL3745730
Cas Number: 212137-55-8
PubChem CID: 102316888
Max Phase: Preclinical
Molecular Formula: C17H22O3
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC/C=C/C(=O)/C=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C17H22O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-13,19H,3-6H2,1-2H3/b8-7+,11-9+
Standard InChI Key: JLXKTAQNHHXFHL-MFDVASPDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 274.36 | Molecular Weight (Monoisotopic): 274.1569 | AlogP: 4.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.92 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: 1.30 |
| 1. Hampannavar GA, Karpoormath R, Palkar MB, Shaikh MS.. (2016) An appraisal on recent medicinal perspective of curcumin degradant: Dehydrozingerone (DZG)., 24 (4): [PMID:26796952] [10.1016/j.bmc.2015.12.049] |
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