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CID 20054872

PubChem CID: 20054872

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Compound Synonyms Cimigenol, SCHEMBL563768, CHEMBL1651287, C17538, (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-Hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 79.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1
Np Classifier Class Cycloartane triterpenoids
Deep Smiles C[C@@H]C[C@@H]O[C@@][C@H]6[C@@]C)CC[C@][C@H][C@@]6[C@H]9O))C))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O))))))))))))))O[C@@H]5CO)C)C
Heavy Atom Count 35.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1
Classyfire Subclass Cycloartanols and derivatives
Isotope Atom Count 0.0
Molecular Complexity 962.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.2
Gsk 4 400 Rule False
Molecular Formula C30H48O5
Scaffold Graph Node Bond Level C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1
Prediction Swissadme 0.0
Inchi Key CNBHUROFMYCHGI-ZOJSNPSCSA-N
Silicos It Class Moderately soluble
Fcsp3 1.0
Logs -4.472
Rotatable Bond Count 1.0
Logd 4.091
Synonyms cimigenol
Esol Class Poorly soluble
Functional Groups CO, C[C@@]1(C)OCCO1
Compound Name CID 20054872
Prediction Hob Swissadme 0.0
Exact Mass 488.35
Formal Charge 0.0
Monoisotopic Mass 488.35
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 488.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.098895800000002
Inchi InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
Smiles C[C@@H]1C[C@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Actaea Spicata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Adina Racemosa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aralia Racemosa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Atuna Racemosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Barringtonia Racemosa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Bauhima Racemosa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Bauhinia Racemosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Caulerpa Racemosa (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Cimicifuga Foetida (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Cimicifuga Heracleifolia (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Cimicifuga Japonica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Cimicifuga Racemosa (Plant) Rel Props:Source_db:npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Corydalis Racemosa (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Cosmostigma Racemosa (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Cyclea Racemosa (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Danae Racemosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Daphnopsis Racemosa (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Endosamara Racemosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Euphrasia Simplex (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Euploca Racemosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ficus Racemosa (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Firmiana Simplex (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Justicia Simplex (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Laguncularia Racemosa (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Limnophila Racemosa (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Lumnitzera Racemosa (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Meniscium Simplex (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Mesua Racemosa (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Milletia Racemosa (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Millettia Racemosa (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Phyllanthus Simplex (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Pimelea Simplex (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Pimenta Racemosa (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Pulsatilla Dahurica (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Raukaua Simplex (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Sinoadina Racemosa (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Symplocos Racemosa (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Tetraena Simplex (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Thalictrum Simplex (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Tiliacora Racemosa (Plant) Rel Props:Reference:
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