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22-Dehydroclerosterol

PubChem CID: 15608667

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Compound Synonyms 22-Dehydroclerosterol, 26315-07-1, Stigmasta-5,22,25-trien-3-ol, (3beta,24S,22E)-, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (24S)-24-Ethyl-22,23,25,27-tetradehydrocholesterol, (3beta,22E,24S)-Stigmasta-5,22,25-trien-3-ol, DTXSID401319028, HY-N1692, AKOS040761027, FS-9680, DA-48681, CS-0017354, (22e,24s)-24-ethylcholesta-5,22,25-trien-3beta-ol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Cholestane steroids, Stigmastane steroids
Deep Smiles CC[C@H]C=C)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 716.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.7
Gsk 4 400 Rule False
Molecular Formula C29H46O
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3CCCC3C2C1
Prediction Swissadme 0.0
Inchi Key ZTJFINKUHDHOSM-KEJCWXRGSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7931034482758621
Rotatable Bond Count 5.0
Synonyms 22-dehydroclerosterol
Esol Class Poorly soluble
Functional Groups C/C=C/C, C=C(C)C, CC=C(C)C, CO
Compound Name 22-Dehydroclerosterol
Prediction Hob Swissadme 0.0
Exact Mass 410.355
Formal Charge 0.0
Monoisotopic Mass 410.355
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 410.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -7.512053200000001
Inchi InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Smiles CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Clerodendron Fragrans (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Clerodendron Inerme (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Clerodendrum Umbellatum (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euodia Lunu-Ankenda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hexalobus Crispiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Marrubium Globosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:ISBN:9788185042145
  • 16. Outgoing r'ship FOUND_IN to/from Ptelea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Pyrus Pyrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Rheum Hotaoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Solanum Arundo (Plant) Rel Props:Source_db:npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Teucrium Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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