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COCONUT Compound

Parkeol

CNP0263452.1 · C30H50O · View on COCONUT ↗

2D Structure

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Identifiers

NameParkeol
IUPAC Name(3~{S},5~{R},8~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0263452.1
InChIKeyMLVSYGCURCOSKP-FXCPCPCLSA-N
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

Properties

Molecular FormulaC30H50O
Molecular Weight426.73
Exact Mass426.38617
Log P (ALogP)8.34
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.45
NP-likeness3.54

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassLanostane, Tirucallane and Euphane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassHydroxysteroids

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (10)

  1. 10.1007/BF02534064
  2. 10.1007/BF02541591
  3. 10.1016/0031-9422(92)80369-P
  4. 10.1016/S0031-9422(00)80819-5
  5. 10.1016/S0031-9422(00)94844-1
  6. 10.1021/JO00296A045
  7. 10.1021/NP2002918
  8. 10.1021/OL200777D
  9. 10.1021/np2002918
  10. 10.1248/CPB.44.1202

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.