Andromedol
Grundinformationen
- CAS
4678-45-9- Standard-SMILES
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O- InChIKey
BWMFRQKICHXLSH-UHFFFAOYSA-N- Summenformel
- C20H34O6
- Durchschnittliche Molmasse
- 370,5 g/mol
- Monoisotopische Masse
- 370,2355388
Überblick
grayanotoxin III has been reported in Rhododendron metternichii with data available.
Namen und Bezeichner
- Bevorzugter Name
- Andromedol
- IUPAC
- 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
- Englischer Name
- GRAYANOTOXIN III
- Summenformel
- C20H34O6
- Molmasse
- 370.48
Namen und Synonyme
AndromedolRefChem:1076972NSC323778SCHEMBL1008213CHEMBL1981629Grayanotoxane-3,6,10,14,16-hexolGrayanotoxane-3,6,10,14,16-hexol, (3.beta.,6.beta.,14R)-WLN: L E5 B765 A 1B P BXTJ AQ DQ EQ F1 F1 GQ JQ J1 OQ O17,4,8,11,11a,12(1H)-hexol, dodecahydro-, 1,4,8-tetramethyl-, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-GRAYANOTOXIN IIIdeacylasebotoxinideacetylandromedotoxin
Weitere Namen anzeigen
Grayanotoxin III Hemi(ethyl acetate)GRAYANOTOXIN 3.1/2 ETHYL ACETATE ADDUCT(14R)-Grayanotoxane-3β,5,6β,10,14,16-hexolGRAYANOTOXIN III HEMI(ETHYL ACETATE) ADDUCTGrayanotoxane-3,5,6,10,14,16-hexol,(3b,6b,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, (3β,6β,14R)-
Datenbank-Bezeichner
- CAS
4678-45-9- PubChem CID
- 3511
- ChEMBL
CHEMBL1981629
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 121 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 623
Physikochemische Eigenschaften
- Schmelzpunkt
- 218 °C · 218 °C (decomp)
- Siedepunkt
- 552.6 · 552.6±50.0 °C(Predicted)
- Dichte
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 0.1 · Acetonitrile: Slightly Soluble: 0.1-1 mg/mlWater: Slightly Soluble: 0.1-1 mg/ml
- pka
- 13.79 · 13.79±0.70(Predicted)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Toxikologische Informationen
TreatmentMedical treatment is not often needed but sometimes atropine therapy, vasopressors and other agents are used to mitigate symptoms. (L1251)
Health EffectsGrayanotoxins affect the nervous system but are not usually fatal. (L1251)
Exposure RoutesOral (ingestion) (L1817) ; dermal (L1817)
Toxicity SummaryGrayanotoxins bind to specific sodium ion channels in cell membranes. The grayanotoxins prevent inactivation, leaving excitable cells depolarized. (L1251)
Signs and Symptoms
Initial symptoms include excessive salivation, perspiration, vomiting, dizziness, weakness and paresthesia in the extremities and around the mouth, low blood pressure and sinus bradycardia. In higher doses symptoms can include loss of coordination, severe and progressive muscular weakness, bradycardia (and, paradoxically, ventricular tachycardia), and nodal rhythm or Wolff-Parkinson-White syndrome. (L1251)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- RTECS-Nr.
- PB9190000
- risk_code
- 23/24/25-36/38
- Toxizität
- LD50 i.p. in mice: 0.84 mg/kg (Hikino, 1976)
- hazard_code
- T
- safety_code
- 22-26-36/37/39-45
- hazard_class
- 6.1(a)
- packing_group
- I
Chemie und Industrie
Verwendung und Herstellung
UsesGrayanotoxins are toxins found in rhododendrons and other plants of the family Ericaceae. (L1251)
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