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Gitoxin

PubChem CID: 91540

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Compound Synonyms Gitoxin, 4562-36-1, Anhydrogitalin, Pseudodigitoxin, Bigitalin, Gitoksin, Gitoxim, Gitoxigenin 3-O-tridigitoxoside, Gitoxigenin-tridigitoxosid, UNII-VOR2TD6SO4, VOR2TD6SO4, Gitoxigenin-tridigitoxosid [German], EINECS 224-934-5, NSC 95099, BRN 0077015, CHEBI:28503, GITOXIN [MI], GITOXIN [WHO-DD], DTXSID101017007, NSC-95099, 3-[(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-14,16-dihydroxy-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]-14,16beta-dihydroxy-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)-14,16-dihydroxy-, (3beta,5beta,16beta)-, (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)-14,16-DIHYDROXYCARD-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)-14,16.BETA.-DIHYDROXY-5.BETA.-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]-14,16beta-dihydroxy-5beta-card-20(22)-enolide, 16alpha-gitoxin, 3-((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-14,16-dihydroxy-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)-14,16beta-dihydroxy-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)-14,16beta-dihydroxy-5beta-card-20(22)-enolide, SCHEMBL309847, CHEMBL109317, Gitoxin, >=99% (HPLC), DTXCID701475194, LMST01120017, AKOS040761783, AT38443, FG08665, HY-136933, CS-0135363, NS00049365, C08866, Q27103741, Gitoxin, European Pharmacopoeia (EP) Reference Standard, Gitoxigenin 3-O-tridigitoxoside, Anhydrogitalin, Bigitalin,, Pseudodigitoxin, (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)-14,16-DIHYDROXYCARD-20(22)-ENOLIDE, 224-934-5, 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)-14,16BETA-DIHYDROXY-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)-14,16-dihydroxy-, (3beta,5beta,16beta)-(9CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 203.0
Hydrogen Bond Donor Count 6.0
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)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 55.0
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 1450.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 21.0
Uniprot Id Q16236, P83916, O95149, P49798, P84022, O75496, Q99700, P43220, Q9NUW8, O75874, Q9Y6L6, Q9NPD5, n.a.
Iupac Name 3-[(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-14,16-dihydroxy-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
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.5
Gsk 4 400 Rule False
Molecular Formula C41H64O14
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key LKRDZKPBAOKJBT-CNPIRKNPSA-N
Silicos It Class Soluble
Fcsp3 0.926829268292683
Logs -4.358
Rotatable Bond Count 7.0
Logd 3.472
Synonyms gitoxin
Esol Class Moderately soluble
Functional Groups CC1=CC(=O)OC1, CO, C[C@H](OC)OC
Compound Name Gitoxin
Prediction Hob Swissadme 0.0
Exact Mass 780.43
Formal Charge 0.0
Monoisotopic Mass 780.43
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 780.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.271983800000004
Inchi InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,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]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)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 Aria Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Atropa Belladona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cordyline Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Erysimum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Phoenix Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Strychnos Splendens (Plant) Rel Props:Source_db:npass_chem_all
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