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Cinobufotalin

PubChem CID: 259776

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Compound Synonyms Cinobufotalin, 1108-68-5, CINOBUFOTLIN, Cinobufagin metabolite m-2, NSC 90326, NSC-90326, UNII-L0QBZ37386, L0QBZ37386, CINOBUFOTALIN [MI], CINOBUFOTALIN [WHO-DD], 5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,5,16-beta-trihydroxy-, 16-acetate, Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta,16beta)-, [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate, (1R,2R,2aR,3aS,3bR,5aS,7S,9aR,9bS,11aR)-5a,7-dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-2-yl acetate, (3.BETA.,5.BETA.,15.BETA.,16.BETA.)-16-(ACETYLOXY)-14,15-EPOXY-3,5-DIHYDROXYBUFA-20,22-DIENOLIDE, 14,15.BETA.-EPOXY-3.BETA.,5,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE, Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-, Cinobufotalin?, (3ss,5ss,15ss,16ss)-16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-bufa-20,22-dienolide, ((1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-5-yl) acetate, 14,16-Dihydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo(8.8.0.0,.0,.0,)octadecan-5-yl acetic acid, 14,16-Dihydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-5-yl acetic acid, MFCD28396383, 14,15b-Epoxy-3b,5a,16b-trihydroxy-5b,20(22)-bufadienolide 16-acetate, SCHEMBL643121, CHEMBL517341, DTXSID101026581, HY-N0880, NSC90326, AKOS030526073, CS-3698, AS-77576, AO-774/41465370, Q63409230, 5b,20(22)-Bufadienolide-14,15b-epoxy-3b,5a,16b-triol 16-Acetate, 14,15BETA-EPOXY-3BETA,5,16BETA-TRIHYDROXY-5BETA-BUFA-20,22-DIENOLIDE 16-ACETATE, 3beta,5beta-dihydroxy-16beta-acetoxy-14beta,15beta-epoxy-bufa-20,22-dienolide, 5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,5,16.beta.-trihydroxy-, 16-acetate, (1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-DIHYDROXY-7,11-DIMETHYL-6-(6-OXOPYRAN-3-YL)-3-OXAPENTACYCLO[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]OCTADECAN-5-YL ACETATE, (3BETA,5BETA,15BETA,16BETA)-16-(ACETYLOXY)-14,15-EPOXY-3,5-DIHYDROXYBUFA-20,22-DIENOLIDE, 634-568-1, Bufa-20, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-, Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta,16beta)-(9CI)
Topological Polar Surface Area 106.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 972.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P51151, O15118, Q16236, Q96QE3, P84022, O94925, Q99700, Q9NUW8, O75874, Q03431, P05181, P10635, P33261, P11712, P10632, P20813, P11509, P05177, P08684
Iupac Name [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-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
Target Id NPT537, NPT538
Xlogp 2.1
Molecular Formula C26H34O7
Prediction Swissadme 0.0
Inchi Key KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Fcsp3 0.7692307692307693
Logs -3.825
Rotatable Bond Count 3.0
Logd 1.802
Compound Name Cinobufotalin
Prediction Hob Swissadme 0.0
Exact Mass 458.23
Formal Charge 0.0
Monoisotopic Mass 458.23
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 458.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.140761654545456
Inchi InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/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@]5([C@@]3(CC[C@@H](C5)O)C)O)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;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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