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Cinobufagin

PubChem CID: 11969542

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Compound Synonyms Cinobufagin, 470-37-1, Cinobufagine, Cino-bufagin, UNII-T9PSN4R8IR, T9PSN4R8IR, MFCD00056825, NSC 90325, NSC-90325, CINOBUFAGIN [WHO-DD], [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate, CHEBI:80805, NSC90325, Cinobufacini, Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3-beta,5-beta,15-beta,16-beta)-, ((1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-5-yl) acetate, 14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-4-yl)-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-5-yl acetate, 14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl acetate, Cinobufagin (Cinobufagine)?, SCHEMBL642990, CHEMBL250785, Cinobufagin - Bio-X trade mark, DTXSID701026953, GLXC-10262, Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-, HY-N0421, s3224, AKOS040753754, CCG-208337, CS-3697, FC65673, 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta-dihydroxy-, 16-acetate, AC-34292, BC300057, C3460, C16931, SR-05000002305, Q5121070, SR-05000002305-2, 14,15beta-Epoxy-3beta,16beta-dihydroxy-5beta,20(22)-bufadienolide 16-acetate, 3beta-hydroxy-16beta-acetoxy-14beta,15beta-epoxy-5beta-bufa-20,22-dienolide, 5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,16.beta.-dihydroxy-, 16-acetate, Bufa-20, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-, 14,15beta-Epoxy-3beta,16beta-dihydroxy-5beta,20(22)-bufadienolide 16-acetate, 5beta,20(22)-Bufadienolide-3beta,16beta-diol-14,15beta-epoxy 16-acetate, 36121-84-3, BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-14,15-EPOXY-3-HYDROXY-, (3- .BETA.,5-.BETA.,15-.BETA.,16-.BETA.)-, BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-14,15-EPOXY-3-HYDROXY-, (3-.BETA.,5-.BETA.,15-.BETA.,16-.BETA.)-, Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3beta,5beta,15beta,16beta)-
Topological Polar Surface Area 85.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 923.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
Prediction Hob 0.0
Xlogp 3.3
Molecular Formula C26H34O6
Prediction Swissadme 1.0
Inchi Key SCULJPGYOQQXTK-OLRINKBESA-N
Fcsp3 0.7692307692307693
Logs -4.43
Rotatable Bond Count 3.0
Logd 3.512
Compound Name Cinobufagin
Prediction Hob Swissadme 0.0
Exact Mass 442.236
Formal Charge 0.0
Monoisotopic Mass 442.236
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 442.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.826972400000001
Inchi InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
Smiles CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)C)C6=COC(=O)C=C6
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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