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Gitaloxin

PubChem CID: 10440404

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Compound Synonyms Gitaloxin, Cristaloxine, Gitaloxina, Gitaloxine, Gitoxin 16-formate, 16-Formyl-gitoxin, Gitaloxinum, 16-formylgitoxin, Gitaloxin [INN], Gitaloxigenin-tridigitoxosid, 3261-53-8, O(16)16-formylgitoxin, Gitaloxine [INN-French], Gitaloxinum [INN-Latin], Gitaloxina [INN-Spanish], UNII-H25D0X8L90, H25D0X8L90, EINECS 221-864-7, Gitaloxigenin-tridigitoxosid [German], Gitoxigenin tridigitoxoxide-16-formate, GITALOXIN [WHO-DD], BRN 0077277, CHEBI:70996, 5-18-04-00389 (Beilstein Handbook Reference), Gitaloxine (INN-French), Gitaloxinum (INN-Latin), Gitaloxina (INN-Spanish), GITOXIGENIN TRIDIGITOXOSIDE 16-FORMATE, (3beta,5beta,16beta)-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)-16-(formyl oxy)-14-hydroxycard-20(22)-enolide, [(3S,5R,8R,9S,10S,13R,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-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-16-yl] formate, 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]-16beta-(formyloxy)-14-hydroxy-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)-16-(FORMYLOXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-, DTXSID10186304, ((3S,5R,8R,9S,10S,13R,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-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-16-yl) formate, 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)-16beta-(formyloxy)-14-hydroxy-5beta-card-20(22)-enolide, SCHEMBL1814652, CHEMBL3989886, DTXCID80108795, GZZJHPZDXZCDDA-MBJUQXSJSA-N, Q27139239, (3 beta,5 beta,16 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)-16-(formyl oxy)-14-hydroxycard-20(22)-enolide, 221-864-7, 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)-16-(FORMYLOXY)-14-HYDROXY-, (3BETA,5BETA,16BETA)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 209.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[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 57.0
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 1510.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name [(3S,5R,8R,9S,10S,13R,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-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-16-yl] formate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.1
Gsk 4 400 Rule False
Molecular Formula C42H64O15
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key GZZJHPZDXZCDDA-MBJUQXSJSA-N
Fcsp3 0.9047619047619048
Logs -4.645
Rotatable Bond Count 9.0
Logd 3.559
Synonyms gitaloxin
Functional Groups CC1=CC(=O)OC1, CO, COC=O, C[C@H](OC)OC
Compound Name Gitaloxin
Prediction Hob Swissadme 0.0
Exact Mass 808.425
Formal Charge 0.0
Monoisotopic Mass 808.425
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 808.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.546745800000001
Inchi InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/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]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)C)C)O)O
Nring 8.0
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:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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