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COCONUT Compound

Stigmastenone

CNP0178483.1 · C29H48O · View on COCONUT ↗

2D Structure

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Identifiers

NameStigmastenone
IUPAC Name(5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(~{E},1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
COCONUT IDCNP0178483.1
CAS4736-55-4
InChIKeyRTLUSWHIKFIQFU-DALQDKCESA-N
InChIInChI=1S/C29H48O/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/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22-,24+,25-,26+,27+,28+,29-/m1/s1
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular FormulaC29H48O
Molecular Weight412.70
Exact Mass412.37052
Log P (ALogP)8.09
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.42
NP-likeness2.44

Classification

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

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (4)

  1. 10.1016/0031-9422(92)80374-N
  2. 10.1016/S0031-9422(00)94844-1
  3. 10.1055/S-2000-11120
  4. 10.1080/14786419.2019.1689499

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.