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Stigmast-4-ene-3,6-dione

PubChem CID: 5490007

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Compound Synonyms Stigmast-4-ene-3,6-dione, 23670-94-2, stigmast-4-en-3,6-dione, (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione, 57458-57-8, SCHEMBL1654849, DTXSID50946484, CHEBI:191778, UVFOCYGYACXLAY-ZDQUCUCBSA-N, HY-N1221, AKOS022184790, FS-10036, CS-0016608, (24R)-24-Ethylcholest-4-ene-3,6-dione, 4-Sitosterol-3,6-dione, (1R,3AS,3BS,9AR,9BS,11AR)-1-[(2R,5R)-5-ETHYL-6-METHYLHEPTAN-2-YL]-9A,11A-DIMETHYL-1H,2H,3H,3AH,3BH,4H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHRENE-5,7-DIONE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)C=CC=O)CC[C@]%106C))))))))))))))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 748.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.4
Gsk 4 400 Rule False
Molecular Formula C29H46O2
Scaffold Graph Node Bond Level O=C1C=C2C(=O)CC3C4CCCC4CCC3C2CC1
Prediction Swissadme 0.0
Inchi Key UVFOCYGYACXLAY-ZDQUCUCBSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8620689655172413
Rotatable Bond Count 6.0
Synonyms stigmast-4-en-3,6-dione, stigmast-4-ene-3,6-dione
Esol Class Poorly soluble
Functional Groups CC(=O)C=C(C)C(C)=O
Compound Name Stigmast-4-ene-3,6-dione
Prediction Hob Swissadme 0.0
Exact Mass 426.35
Formal Charge 0.0
Monoisotopic Mass 426.35
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 426.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.362547000000001
Inchi InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Coronaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Asplenium Ruprechtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Astroloma Humifusum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bassia Longifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9788185042114
  • 13. Outgoing r'ship FOUND_IN to/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eugenia Exsucca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Hamelia Patens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 17. Outgoing r'ship FOUND_IN to/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pandanus Amaryllifolius (Plant) Rel Props:Reference:ISBN:9788185042145
  • 21. Outgoing r'ship FOUND_IN to/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788190595216
  • 22. Outgoing r'ship FOUND_IN to/from Pandanus Tectorius (Plant) Rel Props:Reference:ISBN:9788185042145
  • 23. Outgoing r'ship FOUND_IN to/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Phoenix Dactylifera (Plant) Rel Props:Reference:ISBN:9788172362461
  • 25. Outgoing r'ship FOUND_IN to/from Quercus Laurifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Sambucus Ebulus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 29. Outgoing r'ship FOUND_IN to/from Sarcophyton Latum (Plant) Rel Props:Source_db:npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Schlumbergera Truncata (Plant) Rel Props:Source_db:npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Thomandersia Laurifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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