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Acetyldigitoxin

HCID 5284512
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
1111-39-3
표준 SMILES
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
InChIKey
HPMZBILYSWLILX-UMDUKNJSSA-N
분자식
C43H66O14
평균 분자량
807 g/mol
단동위원소 질량
806.44525677

개요

3'''-O-acetyldigitoxin is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an enzyme inhibitor, an anti-arrhythmia drug and a cardiotonic drug. It is functionally related to a digitoxin.

이름 및 식별자

우선 이름
Acetyldigitoxin
IUPAC
[(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
영어명
ACETYLDIGITOXIN
분자식
C43H66O14
분자량
806.98

이름 및 동의어

acetyldigitoxin1111-39-3alpha-AcetyldigitoxinDesglucolanatoside AAcylanidAcetildigitoxinaAcetyldiginatinDigitoxin 3'''-acetatealpha-MonoacetyldigitoxinAcetyldigitoxinumAcetyl-digitoxin-alphaacetyldigitoxine
이름 더 보기
adicina-FormAcedigal3'''-Acetyldigitoxin
0ZV4Q4L2FU[(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetateCHEBI:53773DTXSID6022551acetildigitossina((2R,3R,4S,6S)-3-hydroxy-6-((2R,3S,4S,6S)-4-hydroxy-6-((2R,3S,4S,6R)-4-hydroxy-6-(((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-2-methyloxan-3-yl)oxy-2-methyloxan-3-yl)oxy-2-methyloxan-4-yl) acetate(2R,3R,4S,6S)-3-hydroxy-6-(((2R,3S,4S,6S)-4-hydroxy-6-(((2R,3S,4S,6R)-4-hydroxy-6-(((1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-5-yl)oxy)-2-methyloxan-3-yl)oxy)-2-methyloxan-3-yl)oxy)-2-methyloxan-4-yl acetate(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate

물성

구조 계산 물성

XLogP
2.8
극성 표면적
189 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
14
회전 가능 결합 수
9
무거운 원자 수
57
형식 전하
0
복잡도
1,520

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 2건

3.7

1.97

Solubility1.23e-02 g/L
Human Drugs · 2건

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Physical DescriptionSolid

물리화학적 성질

녹는점
217 · 217-221°
끓는 점
673.84 °C · 673.84°C (rough estimate)
밀도
1.1009 · 1.1009 (rough estimate)
굴절률
1.613 · 1.6130 (estimate)
저장 조건
-20 °C · Store at -20°C
용해도
Chloroform: Slightly Soluble; DMSO: Slightly Soluble; Methanol: Slightly Soluble
물리적 상태
고체
안정성
흡습성

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

안전 데이터

ridadr
3249
포장분류
II
위험 등급
6.1(a)

화학 및 산업

약리 정보

ATC Code · 2건

C - Cardiovascular system

QC - Cardiovascular system

Pharmacodynamics · 1건

The main pharmacological effects of acetyldigitoxin are on the heart. Extracardiac effects are responsible for many of the adverse effects. Its main cardiac effects are 1) a decrease of conduction of electrical impulses through the AV node, making it a commonly used drug in controlling the heart rate during atrial fibrillation or atrial flutter, and 2) an increase of force of contraction via inhibition of the Na<sup>+</sup>/K<sup>+</sup> ATPase pump.

Mechanism of Action · 1건

Acetyldigitoxin binds to a site on the extracellular aspect of the &alpha;-subunit of the Na<sup>+</sup>/K<sup>+</sup> ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na<sup>+</sup>/K<sup>+</sup> pump leads to increased Na<sup>+</sup> levels, which in turn slows down the extrusion of Ca<sup>2+</sup> via the Na<sup>+</sup>/Ca<sup>2+</sup> exchange pump. Increased amounts of Ca<sup>2+</sup> are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by acetyldigitoxin. This is a different mechanism from that of catecholamines. Acetyldigitoxin also increases vagal activity via its central action on the central nervous system, thus decreasing the conduction of electrical impulses through the AV node. This is important for its clinical use in different arrhythmias.

MeSH Pharmacological Classification · 3건

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).

관련 반응

0건
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
1111-39-3、25395-32-8
PubChem CID
5284512
ChEMBL
CHEMBL3545057
ChEBI
CHEBI:53773
UNII
0ZV4Q4L2FU
EC Number
214-178-4、246-942-8
Nikkaji
J217.225I

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Absorption, Distribution and ExcretionBioavailability is 60 to 80% following oral administration.
Cellular LocationsExtracellular

공급사15 곳

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陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
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BOC Sciences16314854226 · [email protected]
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TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]