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COCONUT Compound

(1~{S},2~{E},6~{Z},10~{R})-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

CNP0196946.5 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(1~{S},2~{E},6~{Z},10~{R})-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
COCONUT IDCNP0196946.5
InChIKeyVPDZRSSKICPUEY-PWYDEKCSSA-N
InChIInChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10+/t13-,14+/m1/s1
SMILESC/C1=C/CC/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness3.20

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Centella asiatica as “Centella asiatica” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Piper auritum as “Piper auritum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora” in COCONUT

References (240)

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  2. 10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
  3. 10.1002/(SICI)1099-1573(1998)12:1+<S117::AID-PTR269>3.0.CO;2-2
  4. 10.1002/1099-1026(200005/06)15:3<144::AID-FFJ882>3.0.CO;2-C
  5. 10.1002/1099-1026(200005/06)15:3<201::AID-FFJ893>3.0.CO;2-I
  6. 10.1002/BSCB.19860950903
  7. 10.1002/CBDV.200900080
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  10. 10.1002/CHIN.198329359
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  14. 10.1002/FFJ.2730090305
  15. 10.1002/FFJ.2730100203
  16. 10.1002/FFJ.2730100311
  17. 10.1002/FFJ.2730100605
  18. 10.1002/FFJ.2730100609
  19. 10.1002/FFJ.998
  20. 10.1002/JLAC.198319830422
  21. 10.1002/JLAC.198319831116
  22. 10.1002/PCA.594
  23. 10.1006/JFCA.1999.0841
  24. 10.1006/JFCA.2000.0968
  25. 10.1007/BF00580907
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  27. 10.1007/BF02312888
  28. 10.1007/S11418-007-0175-2
  29. 10.1016/0031-9422(79)83026-5
  30. 10.1016/0031-9422(82)80030-7
  31. 10.1016/0031-9422(82)80098-8
  32. 10.1016/0031-9422(82)80131-3
  33. 10.1016/0031-9422(82)80139-8
  34. 10.1016/0031-9422(82)80140-4
  35. 10.1016/0031-9422(82)83114-2
  36. 10.1016/0031-9422(82)83168-3
  37. 10.1016/0031-9422(82)85189-3
  38. 10.1016/0031-9422(82)85198-4
  39. 10.1016/0031-9422(82)85199-6
  40. 10.1016/0031-9422(82)85252-7

Showing 40 of 240. See all references on COCONUT.

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.