Tigilanol Tiglate
Grundinformationen
- CAS
943001-56-7- Standard-SMILES
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@@H]3C(C)(C)[C@]13OC(=O)[C@@H](C)CC)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12- InChIKey
YLQZMOUMDYVSQR-FOWZUWBHSA-N- Summenformel
- C30H42O10
- Durchschnittliche Molmasse
- 562,6 g/mol
- Monoisotopische Masse
- 562,27779753
Überblick
Tigilanol tiglate is a diterpenoid natural product isolated from the kernels of the Australian blushwood tree (Fontainea picrosperma). It is approved as a veterinary pharmaceutical for the treatment of non-metastatic and non-resectable canine mast cell tumours. It has a role as an antineoplastic agent, a protein kinase C agonist and a plant metabolite. It is a diterpenoid, a phorbol ester, an organic heteropentacyclic compound and a diester.
Namen und Bezeichner
- Bevorzugter Name
- Tigilanol Tiglate
- IUPAC
- [(1R,2S,4R,5S,6S,10S,11R,12R,13R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2S)-2-methylbutanoate
- Englischer Name
- Tigilanol tiglate
- Summenformel
- C30H42O10
- Molmasse
- 562.65
Namen und Synonyme
Tigilanol tiglate943001-56-7EBC-46EBI-46StelfontaR1ZJT87990tiglate de tigilanoltoglato de tigilanolDTXSID60102953012-Tigloyl-13-(2-methylbutanoyl)-6,7-epoxy-4,5,9,12,13,20-hexahydroxy-1-tiglian-3-one(4S,5S,6R,7S,8R,9R,10S,11R,12R,13S,14R)-12-(2E)-2-Methyl-2-enoatyl-13((2S)-2-methylbutyroyl)-6,7-epoxy-4,5,9,12,13,20-hexahydroxy-1-tigliaen-3-onetigilanoli tiglas
Weitere Namen anzeigen
EBC 46(1cS,2aR,3S,3aS,6bR,7R,8R,8aS)-3,3a,6b-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-8a-((2-methylbutanoyl)oxy)-4-oxo-1a(4S,5S,6R,7S,8R,9R,10S,11R,12R,13S,14R)-12-(2E)-2-Methyl-2-enoatyl-13[(2S)-2-methylbutyroyl]-6,7-epoxy-4,5,9,12,13,20-hexahydroxy-1-tigliaen-3-one2-Butenoic acid, 2-methyl-, (1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8R,8aS)-1a,1b,1c,2a,3,3a,4,6a,6b,7,8,8a-dodecahydro-3,3a,6b-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-8a-[(2S)-2-methyl-1-oxobutoxy]-4-oxo-1H-cyclopropa[5',6']benz[1',2':7,8]azuleno[5,6-b]oxiren-8-yl ester, (2E)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 163 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 40
- Formalladung
- 0
- Komplexität
- 1.220
Experimentelle und physikochemische Eigenschaften
Animal Drugs
EMA approved medicines: Veterinary medicine
FDA approved animal drugs -> Active ingredient
Pharmaceuticals -> UK Veterinary Medicines Directorate List
Physikochemische Eigenschaften
- Siedepunkt
- 682.1 · 682.1±55.0 °C(Predicted)
- Dichte
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- Aggregatzustand
- Solid
- pka
- 10 · 10+-.0.70(Predicted)
- Farbe
- White to off-white
- InChIKey
- YLQZMOUMDYVSQR-FOWZUWBHSA-N
- SMILES
- C(O[C@H]1[C@@]2(OC(=O)[C@@H](C)CC)C(C)(C)[C@@]2([H])[C@]2([H])[C@]3([H])O[C@]3(CO)[C@@H](O)[C@@]3(O)[C@@]([H])(C=C(C)C3=O)[C@@]2(O)[C@@H]1C)(=O)/C(/C)=C/C
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315
Chemie und Industrie
Pharmakologische Informationen
ATC CodeQL - Antineoplastic and immunomodulating agents
Anwendungen
BeschreibungTigilanol tiglate is a novel small molecule drug approved in Europe for the intratumoural treatment of non-metastatic, unresectable canine mast cell tumours. In addition, Tigilanol tiglate is also used for the treatment of multiple synchronous mast cell tumours in dogs and skin tumours in horses.
VerwendenTigilanol tiglate is a medication used to treat dogs with non-metastatic, skin-based (cutaneous) mast cell tumors (MCTs).
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