Acurea
Grundinformationen
- CAS
11079-53-1- Standard-SMILES
CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O- InChIKey
KGSZHKRKHXOAMG-UHFFFAOYSA-N- Summenformel
- C35H52O4
- Durchschnittliche Molmasse
- 536,8 g/mol
- Monoisotopische Masse
- 536,38656014
Namen und Bezeichner
- Bevorzugter Name
- Acurea
- IUPAC
- 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
- Englischer Name
- HYPERFORIN
- Summenformel
- C35H52O4
- Molmasse
- 536.78
Namen und Synonyme
AcureaRefChem:1076155tetrahydrohyperforinSCHEMBL8168239KGSZHKRKHXOAMG-UHFFFAOYSA-NDB-050097Q27461275HYPERFORINHYPERFORIN MIXHYPERFORIN MIX(P)HYPERFORIN USP/EP/BPHyperforin (solution in Ethanol)
Weitere Namen anzeigen
Hyperforin - solution in methanolBicyclo[3.3.1]non-3-ene-2,9-dione, 4-hydroxy-6-Hyperforin dicyclohexylammonium salt, active constituent of St. John#39s wortmethyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-,(1R,5S,6R,7S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Datenbank-Bezeichner
- CAS
11079-53-1- PubChem CID
- 3662
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 9,6
- Polarare Oberfläche (TPSA)
- 71,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 39
- Formalladung
- 0
- Komplexität
- 1.140
Experimentelle und physikochemische Eigenschaften
Melting Point79 - 80 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 79 · 79–80 °C (174–176 °F)
- Siedepunkt
- 616.8 · 616.8±55.0 °C(Predicted)
- Dichte
- 1.01 · 1.010±0.06 g/cm3 (20 ºC 760 Torr)
- Flammpunkt
- 9.7 °C · 9.7 °C - closed cup
- storage temp.
- -20 °C · -20°C
- Aggregatzustand
- solution
- pka
- 4.8 · 4.8 (50% aq ethanol)
- InChIKey
- IWBJJCOKGLUQIZ-HQKKAZOISA-N
- SMILES
- CC(C)C(=O)[C@@]12C(O)=C(C\C=C(\C)C)C(=O)[C@@](C\C=C(/C)C)(C[C@H](C\C=C(\C)C)[C@@]1(C)CC\C=C(\C)C)C2=O
- CAS Datenbank
- 11079 · 11079-53-1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol
- hs_code
- 29144000
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 7-16-36/37-45
- Speicherklasse
- 3 - Flammable liquids
- Giftige Stoffe Daten
- 11079-53-1(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Anwendungen
VerwendenSt. John’s wort is a widely consumed herbal preparation which has been claimed to have a number of medicinal properties. It contains a number of known lipid signalling mediators, including chlorogenic acid, hypericin, hyperforin, and I3,II8-biapigenin. Hyperforin exhibits two activities which may alter the action of other concurrent medications. It inhibits the activity of several CYP450 enzymes, with CYP2D6 being the most sensitive with an IC50 of about 10 μg/ml. Hyperforin is also a ligand for the steroid X receptor (SXR). Since one activity of this receptor is the induction of CYP450 expression, the exact nature of hyperforin’s drug-drug interactions must be evaluated on a case-by-case basis. However, these interactions certainly complicate its use as a human therapeutic.[Cayman Chemical]
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