Sappanchalcone
Grundinformationen
- CAS
94344-54-4- Standard-SMILES
COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c(O)c1- InChIKey
JVGNTXGHBHMJDO-QHHAFSJGSA-N- Summenformel
- C16H14O5
- Durchschnittliche Molmasse
- 286,28 g/mol
- Monoisotopische Masse
- 286,08412355
Überblick
Sappanchalcone is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cytoprotective activity. It has a role as an antioxidant, a metabolite, an anti-allergic agent and an anti-inflammatory agent. It is a member of chalcones, a monomethoxybenzene and a member of catechols. It is functionally related to a trans-chalcone.
Namen und Bezeichner
- Bevorzugter Name
- Sappanchalcone
- IUPAC
- (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
- Englischer Name
- sappanchalcone
- Summenformel
- C16H14O5
- Molmasse
- 286.27936
Namen und Synonyme
Sappanchalcone94344-54-4(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-oneCHEBI:66172DTXSID501317382RefChem:181266DTXCID001747198(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxy-phenyl)prop-2-en-1-one2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-CHEMBL476986
Weitere Namen anzeigen
Nonchalance(2E)-3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-Methoxyphenyl)-2-propen-1-one2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-
orb1684239SCHEMBL2835459SCHEMBL29596401SCHEMBL31435199BDBM50607853LMPK12120114MFCD20274974TN2180
Datenbank-Bezeichner
- CAS
94344-54-4- PubChem CID
- 5319493
- DTXSID
DTXSID501317382- ChEMBL
CHEMBL476986- ChEBI
CHEBI:66172- Nikkaji
- J2.112.591A、J2.201.901E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 87 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 381
Experimentelle und physikochemische Eigenschaften
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]
Physikochemische Eigenschaften
- Schmelzpunkt
- 175 °C · >175°C (dec.)
- Siedepunkt
- 581.7 · 581.7±50.0 °C(Predicted)
- Dichte
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- Acetone (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 7.49 · 7.49±0.20(Predicted)
- Farbe
- Yellow to Dark Orange
- LogP
- 2.51 · 2.510 (est)
Chemie und Industrie
Anwendungen
VerwendenAnti-inflammatory agent.
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cy oprotective activity.
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