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Bufogenin

PubChem CID: 6917974

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Compound Synonyms Resibufogenin, 465-39-4, Bufogenin, Respigon, Bufogenine, Bufogenina, Bufogeninum, Bufogenin [INN], Bufogenin [INN:JAN], Bufogenine [INN-French], Bufogeninum [INN-Latin], Bufogenina [INN-Spanish], UNII-3K654P2M4J, DTXSID0046808, 3K654P2M4J, BUFOGENIN [JAN], MFCD00210361, NSC-90783, RESIBUFOGENIN [MI], BUFOGENIN [WHO-DD], 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one, DTXCID8026808, CHEBI:31319, 14,15beta-Epoxy-3beta-hydroxy-5beta-bufa-20,22-dienolide, 14,15-beta-Epoxy-3-beta-hydroxy-5-beta-bufa-20,22-dienolide, 3-beta-Hydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide, Bufa-20,22-dienolide, 14,15-epoxy-3-hydroxy-, (3b,5b,15b)-, Bufogenine (INN-French), Bufogeninum (INN-Latin), Bufogenina (INN-Spanish), Bufogein, 3beta-hydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolide, 5-beta-BUFA-20,22-DIENOLIDE, 14,15-beta-EPOXY-3-beta-HYDROXY-, NSC 90783, Bufogenin, Recibufogenin, Bufogenina [Spanish], Resi (VAN), RBG, NCGC00181021-01, 5-((1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-6-yl)pyran-2-one, 6JI, Resibufogenin (Standard), SCHEMBL309405, 14,15.beta.-Epoxy-3.beta.-hydroxy-5.beta.-bufa-20,22-dienolide, CHEMBL250172, HY-N0815R, Resibufogenin, >=98% (HPLC), 3beta-Hydroxy-14,15beta-epoxy-5beta-bufa-20,22-dienolide, 14,15 beta-epoxy-3 beta-hydroxy-5 beta-bufa-20,22-dienolide, HY-N0815, Tox21_112671, s3238, AKOS015840128, Bufogenin, Resibufogenin, Recibufogenin, CS-3702, FR41649, AC-35099, AS-70553, CAS-465-39-4, DA-57393, BRD-K25970317-001-01-6, Q63391924, 3beta-hydroxy-14beta,15beta-epoxy-5beta-bufa-20,22-dienolide, 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta-hydroxy-, Bufa-20,22-dienolide, 14,15-epoxy-3-hydroxy-, (3beta,5beta,15beta)-, 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]octadecan-6-yl]-2H-pyran-2-one, 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-HYDROXY-7,11-DIMETHYL-3-OXAPENTACYCLO[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]OCTADECAN-6-YL]PYRAN-2-ONE
Topological Polar Surface Area 59.1
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 785.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C24H32O4
Prediction Swissadme 1.0
Inchi Key ATLJNLYIJOCWJE-CWMZOUAVSA-N
Fcsp3 0.7916666666666666
Logs -4.985
Rotatable Bond Count 1.0
Logd 3.755
Compound Name Bufogenin
Prediction Hob Swissadme 1.0
Exact Mass 384.23
Formal Charge 0.0
Monoisotopic Mass 384.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 384.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.8772706285714293
Inchi InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
Smiles C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O
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 Entada Rheedei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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