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Digitoxin structure, CAS 71-63-6

Digitoxin

CAS Number71-63-6

SynonymsAsthenthilo; Crystalline; [3H]-Digitoxin; Natigal; Myodigin; Digisidin; Tardigal; Digimed; Cardigin; Digitrin; Lanatoxin; Coramedan; Cristapurat; Digitaline nativelle; Purpurid; Digimerck; De-Tone; tridigitoxosyldigitoxigenin; Digitoxigenin tridigitoxoside; Mono-glycocard; Glucodigin; Ditaven; Digipural; Acedoxin; Purodigin; UNIDIGIN; EINECS 200-760-5; Digicor; Digitoxin; Carditoxin

Molecular FormulaC41H64O13

Molecular Weight764.94

Purity≥92 (HPLC)%

Density1.3±0.1 g/cm3

Boiling Point902.3±65.0 °C at 760 mmHg

Melting Point240 °C (dec.) (lit.)

Flash Point

Appearancepowder

EINECS200-760-5

MSDSChineseEnglish

Symbol6.1(a)

Signal WordWarning

Cat. No.: 2A-9010144 Purity: ≥92 (HPLC)%
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Quality Control of [ 71-63-6 ] Purity: ≥92 (HPLC)% SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number71-63-6
Catalog No.2A-9010144
Chinese Name洋地黄毒苷
SynonymsAsthenthilo; Crystalline; [3H]-Digitoxin; Natigal; Myodigin; Digisidin; Tardigal; Digimed; Cardigin; Digitrin; Lanatoxin; Coramedan; Cristapurat; Digitaline nativelle; Purpurid; Digimerck; De-Tone; tridigitoxosyldigitoxigenin; Digitoxigenin tridigitoxoside; Mono-glycocard; Glucodigin; Ditaven; Digipural; Acedoxin; Purodigin; UNIDIGIN; EINECS 200-760-5; Digicor; Digitoxin; Carditoxin
Molecular FormulaC41H64O13
Molecular Weight764.94
Purity≥92 (HPLC)
Density1.3±0.1 g/cm3
Boiling Point902.3±65.0 °C at 760 mmHg
Melting Point240 °C (dec.) (lit.)
Appearancepowder
Storage ConditionBrown glass bottle with light-sealed packaging. St
PackagingII
ApplicationDigitoxin is a potent Na+/K+-ATPase inhibitor with an EC50 value of 0.78 μM.
EINECS200-760-5
PubChem ID24893976
MDL NumberMFCD00003686
SMILES[H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]4CC[C@@]5(C)[C@]([H])(CC[C@]6([H])[C@]5([H])CC[C@]7(C)[C@]([H])(CC[C@]67O)C8=CC(=O)OC8)C4
InChI1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChI KeyWDJUZGPOPHTGOT-XUDUSOBPSA-N
Beilstein/REAXYS76678
NACRES CodeNA.77
UNSPSC12161501
Hazard Symbols6.1(a)
MSDSmsds/10144_1_71_63_6.pdf
BioactivityDigitoxin is an effective Na+/K+-ATPase inhibitor, the EC50 value of Digitoxin is 0.78 μM.IC50 value: 0.78 μM (EC50)Target: Na+/K+-ATPasein vitro: Digitoxin shows a significantly cytotoxic effect in H1975 cells by causing G2 phase arrest, also remarkably activates 5' adenosine monophosphate-activated protein kinase (AMPK). Moreover, Digitoxin suppresses microtubule formation through decreasing α-tubulin. Digitoxin effectively depresses the growth of TKI-resistance NSCLC H1975 cells by inhibiting microtubule polymerization and inducing cell cycle arrest. Digitoxin has the highest cytotoxicity in H1975 cells, whose CC50 value was 0.19 ± 0.06 μM. Digitoxin-induced inhibition mechanism is likely due to causing G2/M cell cycle arrest in H1975 cells in dose dependent manners. Related Catalog Signaling Pathways >> Membrane Transporter/Ion Channel >> Na+/K+ ATPase Natural Products >> Steroids Research Areas >> Cardiovascular Disease References [1]. Zhang YZ, et al. Compound Library Screening Identified Cardiac Glycoside Digitoxin as an Effective Growth Inhibitor of Gefitinib-Resistant Non-Small Cell Lung Cancer via Downregulation of α-Tubulin and Inhibition of Microtubule Formation. Molecules. 2016 Chemical & Physical Properties Density 1.3±0.1 g/cm3 Boiling Point 902.3±65.0 °C at 760 mmHg Melting Point 240ºC (dec.)(lit.) Molecular Formula C41H64O13 Molecular Weight 764.939 Flash Point 269.5±27.8 °C Exact Mass 764.434692 PSA 182.83000 LogP 2.44 Vapour Pressure 0.0±0.6 mmHg at 25°C Index of Refraction 1.594 InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N SMILES CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
Use ofProperties Articles54 Name digitoxin Synonym More Synonyms Digitoxin Biological Activity Related Catalog Signaling Pathways >> Membrane Transporter/Ion Channel >> Na+/K+ ATPase Natural Products >> Steroids Research Areas >> Cardiovascular Disease References [1]. Zhang YZ, et al. Compound Library Screening Identified Cardiac Glycoside Digitoxin as an Effective Growth Inhibitor of Gefitinib-Resistant Non-Small Cell Lung Cancer via Downregulation of α-Tubulin and Inhibition of Microtubule Formation. Molecules. 2016 Chemical & Physical Properties Molecular Formula C41H64O13 Exact Mass 764.434692 PSA 182.83000 Index of Refraction 1.594 InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N
Transport InfoShipping Name: UN
MSDS Transport InfoModule 14. Shipping information 14.1 UN dangerous goods number European Dangerous Regulations for land transport: 2811 International Dangerous Regulations for sea transport: 2811 International Dangerous Regulations for air transport: 2811 14.2 United Nations shipping name European Land Transport Dangerous Regulations: TOXIC SOLID, ORGANIC, N.O.S. (Digitoxin) IMDG: TOXIC SOLID, ORGANIC, N.O.S. (Digitoxin) International air transport hazard regulations: Toxic solid, organic, n.o.s. (Digitoxin) 14.3 Transport hazard categories European Land Transport Danger Regulations: 6.1 International Maritime Transport Danger Regulations: 6.1 International Air Transport Danger Regulations: 6.1 14.4 Package group European Dangerous Regulations for land transport: I International Dangerous Regulations for sea transport: I International Dangerous Regulations for air transport: I 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available
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