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Bryophyllin A

PubChem CID: 5488801

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Compound Synonyms Bryophyllin A, Bryophyllin-A, Bryotoxin C, 105608-32-0, (1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde, Bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(R),3beta,5beta,11alpha)-, (1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo(14.3.1.114,18.01,13.04,12.05,9)henicosane-13-carbaldehyde, CHEMBL521354, DTXSID801317555
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C3CCC34CC5CC(CC(C5)C23)C4)CC1
Np Classifier Class Bufadienolides
Deep Smiles O=C[C@][C@H]C[C@H]C[C@]6CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))O[C@@]O8)O6)C
Heavy Atom Count 34.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC(C2CCC3C2CCC2C3CCC34CC5CC(OC(O5)O3)C24)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.6
Gsk 4 400 Rule False
Molecular Formula C26H32O8
Scaffold Graph Node Bond Level O=c1ccc(C2CCC3C2CCC2C3CCC34CC5CC(OC(O5)O3)C24)co1
Prediction Swissadme 0.0
Inchi Key BMRNQSAXDJQXEL-BGJAGFQLSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7692307692307693
Logs -3.847
Rotatable Bond Count 2.0
Logd 0.641
Synonyms bryophyllin a
Esol Class Soluble
Functional Groups CC=O, CO, C[C@@](OC)(OC)OC, c=O, coc
Compound Name Bryophyllin A
Prediction Hob Swissadme 0.0
Exact Mass 472.21
Formal Charge 0.0
Monoisotopic Mass 472.21
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 472.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.3381990352941193
Inchi InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1
Smiles C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O
Nring 8.0
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 Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bryophyllum Pinnatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Kalanchoe Pinnata (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rheum Hotaoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Solanum Arundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Teucrium Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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