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COCONUT Compound

CNP0141739.1

CNP0141739.1 · C11H18O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0141739.1
InChIKeyACOBBFVLNKYODD-CSKARUKUSA-N
InChIInChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
SMILESCOC(=O)/C=C(\C)CCC=C(C)C

Properties

Molecular FormulaC11H18O2
Molecular Weight182.26
Exact Mass182.13068
Log P (ALogP)2.85
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.38
NP-likeness2.23

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (18)

  1. 10.1002/(SICI)1099-1026(199601)11:1<15::AID-FFJ541>3.0.CO;2-H
  2. 10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f
  3. 10.1002/CBIC.201600388
  4. 10.1002/cbic.201600388
  5. 10.1007/S10068-015-0261-2
  6. 10.1016/0031-9422(95)00183-8
  7. 10.1016/J.FOODCHEM.2010.08.043
  8. 10.1016/J.PHYTOCHEM.2004.03.019
  9. 10.1016/J.PHYTOCHEM.2006.04.025
  10. 10.1016/S0926-6690(03)00076-1
  11. 10.1021/JF00034A033
  12. 10.1021/JF9911850
  13. 10.1080/10412905.1994.9698440
  14. 10.1080/10412905.2001.9699606
  15. 10.1080/10412905.2003.9698598
  16. 10.1271/BBB1961.47.483
  17. 10.1271/BBB1961.55.1655
  18. 10.3390/MOLECULES24112053

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.