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Diginatin

PubChem CID: 441855

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Compound Synonyms Diginatin, 52589-12-5, Diginatigenin 3-O-tridigitoxoside, Diginatigenin-tridigitoxosid, Digoxin Impurity E, DIGINATIN [MI], EINECS 258-028-6, Diginatigenin-tridigitoxosid [German], UNII-41E2842504, 3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,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-12,14,16-trihydroxy-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, BRN 0077168, CHEBI:27614, 4-18-00-03089 (Beilstein Handbook Reference), 41E2842504, DIGOXIN IMPURITY F [EP IMPURITY], 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]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide, DIGOXIN IMPURITY F (EP IMPURITY), 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]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide, 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)-12,14,16-TRIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.,16.BETA.)-, 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)-12,14,16-trihydroxy-, (3-beta,5-beta,12-beta,16-beta)-, 3-((3S,5R,8R,9S,10S,12R,13S,14S,16S,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-12,14,16-trihydroxy-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, 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)-12beta,14,16beta-trihydroxy-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)-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide, C08861, AASCKLXRKILUGL-KDVLELMDSA-N, LMST01120012, NS00093796, Q27103226, 258-028-6, 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)- 12.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE (DIGINATIN), 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)-12.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE (DIGINATIN), 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)-12BETA,14,16BETA-TRIHYDROXY-5BETA-CARD-20(22)-ENOLIDE (DIGINATIN), 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)-12,14,16-TRIHYDROXY-, (3BETA,5BETA,12BETA,16BETA)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 223.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O=COCC=C5)[C@H][C@@H]O)C[C@][C@]5C)[C@H]O)C[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O
Heavy Atom Count 56.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1480.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name 3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,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-12,14,16-trihydroxy-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
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.3
Gsk 4 400 Rule False
Molecular Formula C41H64O15
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
Inchi Key AASCKLXRKILUGL-KDVLELMDSA-N
Rotatable Bond Count 7.0
Synonyms diginatin
Functional Groups CC1=CC(=O)OC1, CO, C[C@H](OC)OC
Compound Name Diginatin
Exact Mass 796.425
Formal Charge 0.0
Monoisotopic Mass 796.425
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 796.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
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]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 2. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788172360481
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