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Cycloeucalenone

PubChem CID: 21594790

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Compound Synonyms cycloeucalenone, 1255-12-5, CHEBI:142915, 3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclo-5alpha,9beta-ergost-24(28)-en-3-one, 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3-one, 4alpha,14alpha-dimethyl-9beta,19-cyclo-ergost-24(241)-en-3-one, (4alpha,5alpha,9beta)-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-one, (1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one, 3H,19H-cyclopropa(9,10)cyclopenta(a)phenanthrene, (1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-((2R)-6-methyl-5-methylideneheptan-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one, CHEMBL225754, C22121
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC23CC24CCC2CCCC2C4CCC3C1
Np Classifier Class Cycloartane triterpenoids, Ergostane steroids
Deep Smiles C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)[C@H]6C))))))))))))))C)))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC23CC24CCC2CCCC2C4CCC3C1
Classyfire Subclass Cycloartanols and derivatives
Isotope Atom Count 0.0
Molecular Complexity 779.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.6
Gsk 4 400 Rule False
Molecular Formula C30H48O
Scaffold Graph Node Bond Level O=C1CCC23CC24CCC2CCCC2C4CCC3C1
Prediction Swissadme 0.0
Inchi Key NFRXSIOHGADFRG-MEMZBLDGSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9
Logs -6.641
Rotatable Bond Count 5.0
Logd 5.854
Synonyms cycloeucalenone
Esol Class Poorly soluble
Functional Groups C=C(C)C, CC(C)=O
Compound Name Cycloeucalenone
Prediction Hob Swissadme 0.0
Exact Mass 424.371
Formal Charge 0.0
Monoisotopic Mass 424.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 424.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.210120600000002
Inchi InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1
Smiles C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CCC1=O)C)[C@H](C)CCC(=C)C(C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids, Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abutilon Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aniba Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Arabidopsis Lyrata (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042084
  • 5. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cajanus Cajan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Aellenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Ipomoea Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Liabum Bourgeaui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9788171360536
  • 11. Outgoing r'ship FOUND_IN to/from Pluchea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Poterium Sanguisorba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Pristimera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Quercus Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Sinocrassula Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Thapsia Transtagana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Thryptomene Kochii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Toxicopueraria Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Uncaria Lancifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Valeriana Cardamines (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Viburnum Rhytidophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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