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COCONUT Compound

campest-4-en-3-one

CNP0296331.2 · C28H46O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namecampest-4-en-3-one
IUPAC Name(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
COCONUT IDCNP0296331.2
InChIKeyQQIOPZFVTIHASB-IMUDCKKOSA-N
InChIInChI=1S/C28H46O/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/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1
SMILESCC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Properties

Molecular FormulaC28H46O
Molecular Weight398.68
Exact Mass398.35487
Log P (ALogP)7.84
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.46
NP-likeness2.38

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

Canabis Sativa as “Cannabis sativa” in COCONUT

References (9)

  1. 10.1007/BF00630021
  2. 10.1016/0031-9422(83)80054-5
  3. 10.1016/0031-9422(92)80374-N
  4. 10.1016/S0031-9422(97)00414-7
  5. 10.1016/S0040-4020(01)85914-7
  6. 10.1021/NP50008A001
  7. 10.1021/NP700719E
  8. 10.1055/S-2000-11120
  9. 10.1055/s-0028-1097188

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.