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COCONUT Compound

progesterone

CNP0364236.1 · C21H30O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameprogesterone
IUPAC Name(8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
COCONUT IDCNP0364236.1
CAS57-83-0, 137940-28-4, 753497-20-0
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Properties

Molecular FormulaC21H30O2
Molecular Weight314.47
Exact Mass314.22458
Log P (ALogP)4.72
TPSA34.14
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.70
NP-likeness2.23

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassPregnane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassPregnane steroids

Reported in GR-MAPs Plants

Oryza sativa as “Oryza Sativa” in COCONUT

References (15)

  1. 10.1007/BF00565524
  2. 10.1007/BF01989425
  3. 10.1007/S11306-016-1051-4
  4. 10.1016/0031-9422(88)80189-4
  5. 10.1016/J.PHYTOCHEM.2006.01.024
  6. 10.1016/S0367-326X(00)00279-3
  7. 10.1021/NP9004129
  8. 10.1021/NP9007415
  9. 10.1021/acs.jnatprod.8b00131
  10. 10.1038/NBT.2488
  11. 10.1038/nbt.2488
  12. 10.1055/S-2006-961123
  13. 10.1159/000126112
  14. 10.1186/1471-2164-13-195
  15. 10.1248/CPB.58.991

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.