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COCONUT Compound

(-)-Verbenone

CNP0109275.2 · C10H14O · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Verbenone
IUPAC Name(1~{S},5~{S})-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
COCONUT IDCNP0109275.2
CAS1196-01-6
InChIKeyDCSCXTJOXBUFGB-JGVFFNPUSA-N
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
SMILESCC1=CC(=O)[C@H]2C[C@@H]1C2(C)C

Properties

Molecular FormulaC10H14O
Molecular Weight150.22
Exact Mass150.10447
Log P (ALogP)2.18
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.86

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassPinane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis L.” in COCONUT

References (20)

  1. 10.1002/(sici)1099-1026(199909/10)14:5<322::aid-ffj837>3.0.co;2-4
  2. 10.1002/CBDV.201400340
  3. 10.1002/ECE3.5390
  4. 10.1006/JFCA.2000.0968
  5. 10.1007/S000490050010
  6. 10.1016/0305-1978(85)90037-7
  7. 10.1016/J.BSE.2010.01.009
  8. 10.1016/J.INDCROP.2011.07.024
  9. 10.1016/S0031-9422(00)91035-5
  10. 10.1016/S0031-9422(97)00117-9
  11. 10.1016/S0926-6690(03)00076-1
  12. 10.1016/s0021-9673(99)01009-2
  13. 10.1021/JF00100A013
  14. 10.1021/JF040102Z
  15. 10.1021/JF0402633
  16. 10.1055/S-0028-1097609
  17. 10.1080/10412905.1994.9698337
  18. 10.1177/1934578X0800301225
  19. 10.3390/MOLECULES14082909
  20. 10.3891/ACTA.CHEM.SCAND.21-2076

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.