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COCONUT Compound

Chondrillast-7-enol

CNP0201837.2 · C29H50O · View on COCONUT ↗

2D Structure

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Identifiers

NameChondrillast-7-enol
IUPAC Name(3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0201837.2
CAS18525-35-4
InChIKeyYSKVBPGQYRAUQO-XCFYOIDPSA-N
InChIInChI=1S/C29H50O/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/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
SMILESCC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular FormulaC29H50O
Molecular Weight414.72
Exact Mass414.38617
Log P (ALogP)8.02
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.44
NP-likeness2.73

Classification

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

Reported in GR-MAPs Plants

Cestrum nocturnum as “Cestrum nocturnum” in COCONUT

References (4)

  1. 10.1016/J.BMC.2007.07.032
  2. 10.1016/S0031-9422(00)82675-8
  3. 10.1016/j.bmc.2007.07.032
  4. 10.1039/P19830000147

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.