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Hellebrigenin

PubChem CID: 259577

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Compound Synonyms Hellebrigenin, Bufotalidin, 465-90-7, (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-, Bufa-20,22-dienolide, 3,5,14-trihydroxy-19-oxo-, (3beta,5beta)-, (3beta,5beta)-3,5,14-Trihydroxy-19-oxobufa-20,22-dienolide, Bufa-20,22-dienolide,3,5,14-trihydroxy-19-oxo-,(3beta,5beta)-, EINECS 207-368-3, NSC 89594, BRN 0056259, 5-18-05-00180 (Beilstein Handbook Reference), CHEMBL2068960, SCHEMBL13188019, CHEBI:38344, DTXSID90963594, 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide, AAA46590, HY-N6576, NSC89594, NSC-89594, AKOS040760445, DA-61939, MS-27249, CS-0034272, NS00043101, C16969, 3,5,14-Trihydroxy-19-oxobufa-20,22-dienolide
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1
Np Classifier Class Bufadienolides
Deep Smiles O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))O
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 834.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.2
Gsk 4 400 Rule False
Molecular Formula C24H32O6
Scaffold Graph Node Bond Level O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1
Prediction Swissadme 0.0
Inchi Key TVKPTWJPKVSGJB-XHCIOXAKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.75
Logs -3.038
Rotatable Bond Count 2.0
Logd 0.918
Synonyms bufotalidin, hellebrigenin
Esol Class Soluble
Functional Groups CC=O, CO, c=O, coc
Compound Name Hellebrigenin
Prediction Hob Swissadme 0.0
Exact Mass 416.22
Formal Charge 0.0
Monoisotopic Mass 416.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 416.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.3988868000000012
Inchi InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
Smiles C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

  • 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 Hedyotis Verticillata (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Helleborus Niger (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 11. Outgoing r'ship FOUND_IN to/from Helleborus Viridis (Plant) Rel Props:Reference:ISBN:9788172362300
  • 12. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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