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COCONUT Compound

24-Methylcholesterol

CNP0291093.15 · C28H48O · View on COCONUT ↗

2D Structure

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Identifiers

Name24-Methylcholesterol
IUPAC Name(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0291093.15
InChIKeySGNBVLSWZMBQTH-QGOUJLTDSA-N
InChIInChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILESCC(C)C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Properties

Molecular FormulaC28H48O
Molecular Weight400.69
Exact Mass400.37052
Log P (ALogP)7.63
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.47
NP-likeness2.68

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassCholestane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassErgostane steroids

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (21)

  1. 10.1007/BF02645749
  2. 10.1007/bf03022754
  3. 10.1016/0031-9422(83)80016-8
  4. 10.1016/0031-9422(84)83024-1
  5. 10.1016/0031-9422(88)80032-3
  6. 10.1016/0031-9422(88)80200-0
  7. 10.1016/0031-9422(91)83634-W
  8. 10.1016/0031-9422(92)83637-E
  9. 10.1016/0031-9422(94)00602-P
  10. 10.1016/0031-9422(95)00658-3
  11. 10.1016/0166-6851(85)90115-X
  12. 10.1016/0305-1978(89)90010-0
  13. 10.1016/0305-1978(95)00105-0
  14. 10.1016/S0031-9422(00)80786-4
  15. 10.1016/S0031-9422(00)83106-4
  16. 10.1016/S0305-0491(97)00269-1
  17. 10.1021/JF000135O
  18. 10.1021/NP50020A021
  19. 10.1128/AAC.38.11.2534
  20. 10.1515/9783112328101-024
  21. 10.1515/BOTM.1991.34.3.215

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.