Kaurenoic Acid
Grundinformationen
- CAS
6730-83-2- Standard-SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3- InChIKey
NIKHGUQULKYIGE-OTCXFQBHSA-N- Summenformel
- C20H30O2
- Durchschnittliche Molmasse
- 302,5 g/mol
- Monoisotopische Masse
- 302,2245802
Namen und Bezeichner
- Bevorzugter Name
- Kaurenoic Acid
- IUPAC
- (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
- Englischer Name
- kaurenoic acid
- Summenformel
- C20H30O2
- Molmasse
- 302.45
Namen und Synonyme
Kaurenoic acidEnt-kaurenoic acid6730-83-2Kaurenic acidKaur-16-en-18-oic acidCunabic acidD572D9R2TZent-Kaur-16(17)-en-19-oic acidNSC-339145(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acidDTXSID50942466DTXSID801024912
Weitere Namen anzeigen
NSC 339145kaurenoateKaurenoic acid-RMent-kaur-16-en-19-oicaciKaurenoic acid (Standard)Kaurane-16-ene-18-oic acid(-)-Kaur-16-en-18-oic acid
(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acidRefChem:151026DTXCID301370867DTXCID701772778Kauren-19-oic acident-Kaur-16-en-19-oic acidMFCD28978039Kaur-16-en-18-oic acid, (4alpha)-
Datenbank-Bezeichner
- CAS
6730-83-2- PubChem CID
- 73062
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,4
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 538
Physikochemische Eigenschaften
- Schmelzpunkt
- 171 · 171-172 °C
- Siedepunkt
- 426.6 · 426.6±34.0 °C(Predicted)
- Dichte
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- Löslichkeit
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 25 mg/ml; DMSO:PBS (pH 7.2) (1:2): 0.3 mg/ml; Ethanol: 10 mg/ml
- Aggregatzustand
- A solid
- pka
- 4.7 · 4.70±0.40(Predicted)
- Farbe
- White to off-white
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
- InChIKey
- NIKHGUQULKYIGE-OTCXFQBHSA-N
- SMILES
- C=C1C[C@@]23CC[C@]4([H])[C@@](C(O)=O)(C)CCC[C@@]4(C)[C@]2([H])CC[C@@H]1C3
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
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
BeschreibungKaurenoic acid is a diterpene that has been found in C. langsdorffii and has diverse biological activities, including anticancer, antibacterial, antioxidant, and anti-inflammatory properties. It is cytotoxic to 22Rv1 and LNCaP prostate, HT-29, HCT116, SW480, and SW620 colon, and MCF-7 breast cancer cells with IC50 values ranging from 15.03 to 48.87 μg/ml. Kaurenoic acid is active against S. epidermidis, S. capitis, E. faecalis, and S. haemolyticus in vitro (MICs = 6.25-12.5 μg/ml). Kaurenoic acid (50 and 100 mg/kg) reduces colonic myeloperoxidase (MPO) activity and malondialdehyde (MDA) levels in a rat model of acetic acid-induced colitis, as well as colonic tissue damage, leukocytic infiltration, and submucosal edema when administered at a dose of 100 mg/kg.
Verwendenent-Kaurenoic Acid can be used in biological study. Kinetic profile of guaco syrup metabolites like coumarin, 7-hydroxycoumarin, o-coumaric acid, kaurenoic acid can be performed for identification of alternative route of coumarin metabolism in human plasma.
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