ID: ALA496931
Chembl Id: CHEMBL496931
PubChem CID: 10445922
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Synonyms: 2,4,6-Trihydroxy-3Methyldihydrochalcone | 3'-Methyl-2',4',6'-trihydroxydihydrochalcone|3-phenyl-1-(2,4,6-trihydroxy-3-methylphenyl)propan-1-one|SCHEMBL457057|CHEMBL496931|CHEBI:180156|NZHVJQHIGVGIBI-UHFFFAOYSA-N|LMPK12120494|2,4,6-Trihydroxy-3Methyldihydrochalcone|2-Methyl-3-phenylpropanoyl-phloroglucinol
Canonical SMILES: Cc1c(O)cc(O)c(C(=O)CCc2ccccc2)c1O
Standard InChI: InChI=1S/C16H16O4/c1-10-13(18)9-14(19)15(16(10)20)12(17)8-7-11-5-3-2-4-6-11/h2-6,9,18-20H,7-8H2,1H3
Standard InChI Key: NZHVJQHIGVGIBI-UHFFFAOYSA-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: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.35 | CX Basic pKa: ┄ | CX LogP: 4.71 | CX LogD: 4.67 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: 1.04 |
| 1. Carroll AR, Urban S, Lamb J, Moni R, Guymer GP, Forster PI, Quinn RJ.. (2008) Corymbones A and B, phloroglucinols with thyrotropin releasing hormone receptor 2 binding affinity from the flowers of Corymbia peltata., 71 (5): [PMID:18412395] [10.1021/np0706567] |
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