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N-Methylsolasodine

PubChem CID: 21573751

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Compound Synonyms N-Methylsolasodine, CHEMBL519472, NS00094328
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 32.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2
Np Classifier Class Steroidal alkaloids
Deep Smiles C[C@@H]CC[C@@]NC6)C))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 779.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id n.a.
Iupac Name (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.9
Gsk 4 400 Rule False
Molecular Formula C28H45NO2
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key RPNUGHPOPSPHKR-XMSHHSNWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9285714285714286
Logs -5.608
Rotatable Bond Count 0.0
Logd 4.606
Synonyms n-methylsolasodine
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CN(C)[C@@](C)(C)OC, CO
Compound Name N-Methylsolasodine
Prediction Hob Swissadme 0.0
Exact Mass 427.345
Formal Charge 0.0
Monoisotopic Mass 427.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 427.7
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 -6.183372600000002
Inchi InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C
Nring 6.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Chlorella Pyrenoidosa (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Lomandra Hastilis (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163
  • 31. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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