| 2D Structure | |
| CID | 441207 |
| Target | APP , AR , ATAD5 , ATP1A1 , ATP1A4 , ATP1B2 , ATP1B3 , B18R , ESR1 , ESRRA , FXYD2 , GMNN , IL1B , INS , NFE2L2 , NPY1R , NPY2R , NR1I3 , NR3C1 , PTBP1 , Rorc , SLC6A3 , SMAD3 , STAT3 , STK33 , TDP1 , TNFSF10 , TOP2A , TOP2B , TP53 , TSHR |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| InChI | InChI=1S/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 Key | WDJUZGPOPHTGOT-XUDUSOBPSA-N |
| Canonical SMILES | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O |
| Isomeric SMILES | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O |
| Molecular Formula | C41H64O13 |
| Molecular Weight | 764.9 |
| synonyms | ['digitoxin', '71-63-6', 'Digitoxoside', 'Crystodigin', 'Digitoxinum', 'Unidigin', 'Digitophyllin', 'Carditoxin', 'Cristapurat', 'Digitoksin', 'Purpurid', 'Cardidigin', 'Cardigin', 'Glucodigin', 'Lanatoxin', 'Digitoxina', 'Digitoxine', 'Digicor', 'Digipural', 'Digitalin, crystalline', 'tradigal', 'Digitoxosidum', 'Asthenthilo', 'Carditalin', 'Digitaline', 'Digitoksim', 'Digitossina', 'Digitrin', 'Monodigitoxoside', 'Mono-digitoxid', 'Mono-glycocard', 'Digisidin', 'Myodigin', 'Tardigal', 'Digitoxigenin-tridigitoxosid', 'Digilong', 'Purodigin', 'Ditaven', 'Natigal', 'Caswell No. 349', 'Tri-digitoxoside', 'De-Tone', 'Digitoxine [INN-French]', 'Digitoxinum [INN-Latin]', 'Digitoxina [INN-Spanish]', 'UNII-E90NZP2L9U', 'Crystalline digitalin', 'E90NZP2L9U', 'Digitoxigenin tridigitoxoside', 'Purodigin, crystalline', 'Digitaline cristallisee', 'CCRIS 7116', 'HSDB 215', 'DTXSID0022933', 'CHEBI:28544', 'NSC 7529', 'NSC-7529', 'EINECS 200-760-5', 'EPA Pesticide Chemical Code 097002', 'BRN 0076678', 'DTXCID102933', 'Digitoxin [USP:INN:BAN:JAN]', 'Digitoxine (INN-French)', 'Digitoxinum (INN-Latin)', 'Digitoxina (INN-Spanish)', 'DIGITOXIN (USP-RS)', 'DIGITOXIN [USP-RS]', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'DIGITOXIN (EP MONOGRAPH)', 'DIGITOXIN (USP IMPURITY)', 'DIGITOXIN [EP MONOGRAPH]', 'DIGITOXIN [USP IMPURITY]', 'DIGITOXIN (USP MONOGRAPH)', 'Digitoxin (USP:INN:BAN:JAN)', 'DIGITOXIN [USP MONOGRAPH]', 'NSC7529', 'DIGOXIN IMPURITY A (EP IMPURITY)', 'DIGOXIN IMPURITY A [EP IMPURITY]', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy, (3beta,5beta)-', '3beta-(2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide', '3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide', 'C01AA04', 'CP4071', 'USEPA/OPP Pesticide Code: 097002', '(3beta,5beta)-3-((O-2,6-DIDEOXY-beta-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide', '200-760-5', '3beta-((2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5beta-CARD-20(22)-ENOLIDE', '3beta-(2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta,14beta-card-20(22)-enolide', 'CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(HEXOPYRANOSYL-(1-4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-,(3BETA, 5BETA)-', '(3beta,5beta)-3-((o-2,6-dideoxy-beta-d-ribohexopyranosyl-(1-4)-o-2,6-dideoxy-bet a-d-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-14-hydro xycard-20(22)-enolide', 'DigitoXin, USP', 'Digitalis', 'Crystodigin (TN)', 'Coramedan', 'Digimerck', 'Acedoxin', '1339-93-1', 'MLS000069787', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'Digitoxin 100 microg/mL in Acetonitrile', 'SMR000058529', 'Digitossina [DCIT]', 'Mono-digitoxid [German]', 'Tri-digitoxoside [German]', 'CAS-71-63-6', '3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide', 'Digitoxigenin-tridigitoxosid [German]', 'NCGC00159428-02', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'MFCD00003686', 'Digitoxin (Standard)', 'Digitoxin for LC assay', 'DIGITOXIN [INN]', 'DIGITOXIN [JAN]', 'DIGITOXIN [MI]', 'DIGITOXIN [HSDB]', 'DIGITOXIN [VANDF]', 'DIGITOXINUM [HPUS]', 'DIGITOXIN [WHO-DD]', 'DIGITOXIN [WHO-IP]', 'Digitoxin (JAN/USP/INN)', 'SCHEMBL20940', 'CHEMBL254219', 'cid_441207', 'GTPL6782', 'MEGxp0_001901', 'DIGITOXIN [ORANGE BOOK]', 'REGID_for_CID_441207', 'ACon0_000319', 'ACon1_000610', 'BDBM46356', 'HY-B1357R', 'DIGITOXINUM [WHO-IP LATIN]', 'CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-', 'HY-B1357', 'Tox21_111659', 'Tox21_302269', 'LMST01120018', 'AKOS015915863', 'Digitoxin, >=92% (HPLC), powder', 'Tox21_111659_1', 'CCG-208538', 'CS-5502', 'DB01396', 'OD09336', 'SMP1_000096', 'NCGC00094652-06', 'NCGC00094652-07', 'NCGC00094652-09', 'NCGC00142623-02', 'NCGC00142623-03', 'NCGC00142623-04', 'NCGC00142623-05', 'NCGC00255265-01', '1ST11162', 'AS-75726', 'SBI-0051348.P003', 'D0542', 'C06955', 'D00297', 'D89676', 'EN300-123649', 'Q423890', 'SR-01000721879-2', 'BRD-K63668566-001-01-7', 'A572A148-EC30-47D2-A32A-C9D8A93F8EFC', 'Digitoxin, British Pharmacopoeia (BP) Reference Standard', 'Z1552200029', 'Digitoxin, European Pharmacopoeia (EP) Reference Standard', 'Digitoxin, United States Pharmacopeia (USP) Reference Standard', '(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-Dideoxy-beta-D-ribohexopyranosyl-(1-4)-O-2,6-dideoxy-bet a-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydro xycard-20(22)- enolide', '(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide', '3.BETA.-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5.BETA.-CARD-20(22)-ENOLIDE', '4-((1S,2S,5S,11S,7R,10R,14R,15R)-5-{5-[5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyl (2H-3,4,5,6-tetrahydropyran-2-yloxy))(4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5 ,6-tetrahydropyran-2-yloxy)](4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5,6-tetrah ydropyran-2-yloxy)', '4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one', '4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '5beta,20(22)-Cardenolide-3beta,14-diol-3-(O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-[1-->4]-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-[1-->4]-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Carditoxin;(3b,5b)-3-[(O-2,6-Dideoxy-b-D-ribo-hexapyranosyl-(1->4)-2 ,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide'] |
From Pubchem