基本情報
- CAS
4678-45-9- 標準SMILES
CC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O- InChIKey
BWMFRQKICHXLSH-FIRPSQKQSA-N- 分子式
- C20H34O6
- 平均分子量
- 370.5 g/mol
- 単同位体質量
- 370.2355388
概要
grayanotoxin III has been reported in Kalmia latifolia, Rhododendron catawbiense, and other organisms with data available.
名称と識別子
- 優先名称
- Grayanotoxin Iii
- IUPAC
- (1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
- 現地名
- (3β,6β,14R)-グラヤノトキサン-3,5,6,10,14,16-ヘキサオール
- 英語名
- GRAYANOTOXIN III
- 分子式
- C20H34O6
- 分子量
- 370.48
名称と別名
grayanotoxin IIIDeacylasebotoxin IDeacetylandromedotoxin4678-45-9ZKR09NT58C(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexolDTXSID60878540FDA-1962NSC-323778Grayanotoxane-3,5,6,10,14,16-hexol, (3beta,6beta,14R)-(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexolGTX-III
名称をさらに表示
(14R)-グラヤノトキサン-3β,5,6β,10,14,16-ヘキサオールアンドロメドールグラヤノトキシンIII(3β,6β,14R)-グラヤノトキサン-3,5,6,10,14,16-ヘキサオール(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-テトラメチルテトラシクロ[11.2.1.01,10.04,8]ヘキサデカン-3,4,6,9,14,16-ヘキサオールandromedoldeacylasebotoxiniGrayanotoxin 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)-
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 121 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 6
- 回転可能結合数
- 0
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 623
実験および物理化学的性質
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]
LogP0.27
物理化学的性質
- 融点
- 218 °C · 218 °C (decomp)
- 沸点
- 552.6 · 552.6±50.0 °C(Predicted)
- 比重(密度)
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 0.1 · Acetonitrile: Slightly Soluble: 0.1-1 mg/mlWater: Slightly Soluble: 0.1-1 mg/ml
- 酸解離定数(Pka)
- 13.79 · 13.79±0.70(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)
毒性情報
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)
化学と産業
用途と製造
UsesGrayanotoxins are toxins found in rhododendrons and other plants of the family Ericaceae. (L1251)
サプライヤー7 社
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
AFINE CHEMICALS LIMITED+86-571-85134551 +86-18958018566 · [email protected]
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