|
Menu

COCONUT Compound

Valerenal

CNP0237846.1 · C15H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameValerenal
IUPAC Name(~{E})-3-[(4~{S},7~{R},7~{a}~{R})-3,7-dimethyl-2,4,5,6,7,7~{a}-hexahydro-1~{H}-inden-4-yl]-2-methyl-prop-2-enal
COCONUT IDCNP0237846.1
CAS4176-16-3
InChIKeyRJZWGDPBGWGJNU-MTXIQXFFSA-N
InChIInChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
SMILESCC1=C2[C@H](/C=C(\C)C=O)CC[C@@H](C)[C@H]2CC1

Properties

Molecular FormulaC15H22O
Molecular Weight218.34
Exact Mass218.16707
Log P (ALogP)3.90
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.39
NP-likeness2.70

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassValerenane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Cymbopogon flexuosus as “Cymbopogon flexuosus” in COCONUT

References (13)

  1. 10.1002/BMC.1540
  2. 10.1007/BF00629852
  3. 10.1007/BF02276130
  4. 10.1016/0031-9422(95)00492-P
  5. 10.1016/0378-8741(88)90123-7
  6. 10.1016/J.NEUROPHARM.2008.06.013
  7. 10.1016/S0031-9422(00)84048-0
  8. 10.1016/S0031-9422(00)94517-5
  9. 10.1055/S-2006-957392
  10. 10.1055/S-2006-959991
  11. 10.1055/S-2006-960939
  12. 10.1080/0972060X.2011.10643905
  13. 10.1080/10412905.2000.9699524

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.