| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 20 | Yes |
Popular Name: Phloretin Phloretin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 60-82-2 , CAS# 60-82-2 , [60-82-2]
2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-
2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone
2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)propiophenone
2,6-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;Dihydronaringenin;Phloretol
3-(4-Hydroxy-phenyl)-1-(2,4,6-trihydroxy-phenyl)-propan-1-one
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
beta-(4-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone
CHEBI:26014; CHEBI:42649; CHEBI:8111; CHEBI:14787
Phloretin [60-82-2]; (4,2',4',6'-Tetrahydroxydihydrochalcone)
| 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) | 2.66 | -0.03 | -11.77 | 4 | 5 | 0 | 98 | 274.272 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.66 | 0.69 | -39.81 | 3 | 5 | -1 | 101 | 273.264 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.32e-01 g/l | DrugBank-experimental |
| M.P. | 257-261 C | Indofine |
| MP | 257-261o C | Indofine |
| Mp [°C] | 260 - 262 | Acros Organics |
| MP | 260-262°(dec) | Matrix Scientific |
| MP | 260-262°(dec.) | Fluorochem |
| Purity | 98% | Matrix Scientific |
| biological_use | Antibacterial | IBScreen Bioactives |
| biological_use | Antioxidant | IBScreen Bioactives ZereneX Building Blocks IBScreen Bioactives |
| UniProt Database Links | AQP9_HUMAN; AQP9_MOUSE; AQP9_RAT; INDY1_DROME | ChEBI |
| Melting_Point | ca 263? dec. | Alfa-Aesar |
| Melting_Point | ca 263° dec. | Alfa-Aesar |
| Patent Database Links | EP1808172; EP1818063; EP1837056; EP1925311; US2006073223; US2007225360; US2008255228 | ChEBI |
| biological_source | Found in free state in Helichrysum splendidum | ZereneX Building Blocks |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| mechanism | Inhibits the stimulation of cAMP accumulation by prostaglandins | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| mechanism | Prostanoid receptor antagonist | IBScreen Bioactives |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Target | SGLT | Selleck Chemicals |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 10000 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.35 | Functional ≤ 10μM |
