Grundinformationen
- Standard-SMILES
CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O- InChIKey
DUWPGRAKHMEPCM-IZZDOVSWSA-N- Summenformel
- C20H20O4
- Durchschnittliche Molmasse
- 324,4 g/mol
- Monoisotopische Masse
- 324,13615912
Überblick
Isobavachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite, an antibacterial agent and a platelet aggregation inhibitor. It is a member of chalcones and a polyphenol. It is functionally related to a trans-chalcone.
Namen und Bezeichner
- Bevorzugter Name
- Isobavachalcone
- IUPAC
- (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
- Englischer Name
- ISOBAVACHALCONE
- Summenformel
- C20H20O4
- Molmasse
- 324.37
Namen und Synonyme
Isobavachalcone20784-50-3CorylifolininIsobacachalcone(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-oneZWO2SC993A2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalconeCHEBI:28106DTXSID601317123(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneRefChem:40687DTXCID001746940
Weitere Namen anzeigen
CS-446IsobawachalconeIsobavachalcone-RMIsobavachalcone (Standard)Isobavachalcone/CorylifolininCorylifolinin(Isobavachalcone)Isobavachalcone, Akt inhibitor
4-HydroxyisocordoinMFCD00902090(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneCorylifolinin;Isobacachalcone(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one54676-49-22-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
Datenbank-Bezeichner
- CAS
20784-50-3、54676-49-2- PubChem CID
- 5281255
- DTXSID
DTXSID601317123- ChEMBL
CHEMBL253467- ChEBI
CHEBI:28106- UNII
- ZWO2SC993A
- Nikkaji
- J1.041.729E、J19.902H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,1
- Polarare Oberfläche (TPSA)
- 77,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 470
Experimentelle und physikochemische Eigenschaften
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]
Physikochemische Eigenschaften
- Schmelzpunkt
- 156.8 · 156.8-157.8 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
- Siedepunkt
- 549 · 549.0±50.0 °C(Predicted)
- Dichte
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- Löslichkeit
- Soluble in DMSO
- pka
- 7.99 · 7.99±0.40(Predicted)
- Aggregatzustand
- Yellow oil.
- Farbe
- Yellow-orange
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- InChI
- InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
- InChIKey
- DUWPGRAKHMEPCM-IZZDOVSWSA-N
- SMILES
- C(C1=CC=C(O)C(C/C=C(/C)\C)=C1O)(=O)/C=C/C1=CC=C(O)C=C1
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenIsobavachalcone is an inhibitor of platelet aggregation.
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'.
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