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COCONUT Compound

cis-Verbenol

CNP0381465.5 · C10H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namecis-Verbenol
IUPAC Name(1~{R},2~{R},5~{R})-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
COCONUT IDCNP0381465.5
CAS13040-03-4, 1820-09-3, 1845-30-3
InChIKeyWONIGEXYPVIKFS-HRDYMLBCSA-N
InChIInChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m1/s1
SMILESCC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C

Properties

Molecular FormulaC10H16O
Molecular Weight152.24
Exact Mass152.12012
Log P (ALogP)1.97
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness3.33

Classification

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

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (26)

  1. 10.1002/(sici)1099-1026(199909/10)14:5<322::aid-ffj837>3.0.co;2-4
  2. 10.1002/FFJ.2730100313
  3. 10.1007/S000490050010
  4. 10.1016/0031-9422(86)80021-8
  5. 10.1016/0031-9422(95)00183-8
  6. 10.1016/0305-1978(92)90070-T
  7. 10.1016/0305-1978(96)00023-3
  8. 10.1016/J.ARABJC.2012.04.042
  9. 10.1016/J.PHYMED.2007.03.013
  10. 10.1016/J.PHYTOCHEM.2005.04.006
  11. 10.1016/S0031-9422(00)91035-5
  12. 10.1016/j.arabjc.2012.04.042
  13. 10.1021/JF60232A044
  14. 10.1021/NP50053A047
  15. 10.1055/S-2006-957641
  16. 10.1055/S-2006-961490
  17. 10.1080/10412905.1991.9697980
  18. 10.1080/10412905.1995.9698475
  19. 10.1080/10412905.1997.9700709
  20. 10.1080/10412905.1998.9700918
  21. 10.1080/10412905.1999.9701059
  22. 10.1080/10412905.1999.9701138
  23. 10.1155/2013/413237
  24. 10.1248/CPB.54.222
  25. 10.1515/ZNC-1988-5-608
  26. 10.23850/24220582.3465

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.