| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 14th, 2005 | 17 | No |
Popular Name: 4'-Hydroxychalcone 4'-Hydroxychalcone
Find On: PubMed — Wikipedia — Google
CAS Number: 2657-25-2
1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one
2-Benzylidene-4'-hydroxyacetophenone
2657-25-2; 4'-Hydroxychalcone; C14232
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.33 | 6.4 | -8.67 | 1 | 2 | 0 | 37 | 224.259 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.33 | 7.17 | -44.09 | 0 | 2 | -1 | 40 | 223.251 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 174 | TCI |
| Melting_Point | 175-177? | Alfa-Aesar |
| MP | 175-177° | Matrix Scientific |
| M.P. | 177-179 C | Indofine |
| MP | 177-179o C | Indofine |
| Purity | 97% | Matrix Scientific |
| Warnings | Irritant | Matrix Scientific |
| SOLUBILITY | Soluble in Chloroform:Methano (4:1) | Indofine |
| SOLUBILITY | Soluble in Chloroform:Methanol (4:1) | Indofine |
| APPEARANCE | Yellow fluffy powder | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDH2-1-E | Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.42 | Binding ≤ 10μM |
| AOFA-1-E | Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic | Eukaryotes | 4500 | 0.44 | Binding ≤ 10μM |
| AOFB-1-E | Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic | Eukaryotes | 4500 | 0.44 | Binding ≤ 10μM |
| Z50587-3-O | Homo Sapiens (cluster #3 Of 9), Other | Other | 6130 | 0.43 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 3120 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDH2_HUMAN | P05091 | Aldehyde Dehydrogenase, Human | 7000 | 0.42 | Binding ≤ 10μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 4500 | 0.44 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 4500 | 0.44 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 6130 | 0.43 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 3120 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Ethanol oxidation | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle |
