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COCONUT Compound

Coprosterol

CNP0188747.4 · C27H48O · View on COCONUT ↗

2D Structure

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Identifiers

NameCoprosterol
IUPAC Name(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0188747.4
CAS360-68-9
InChIKeyQYIXCDOBOSTCEI-NWKZBHTNSA-N
InChIInChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Properties

Molecular FormulaC27H48O
Molecular Weight388.68
Exact Mass388.37052
Log P (ALogP)7.47
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.52
NP-likeness2.21

Classification

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

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (5)

  1. 10.1016/0039-128X(82)90021-6
  2. 10.1016/0039-128X(86)90076-0
  3. 10.1016/J.JCHROMB.2013.08.025
  4. 10.1016/j.jchromb.2013.08.025
  5. 10.1016/s0043-1354(01)00427-4

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.