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COCONUT Compound

13833-25-5

CNP0176529.4 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

Name13833-25-5
IUPAC Name(1~{R},2~{R},4~{S})-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane
COCONUT IDCNP0176529.4
CAS33880-83-0
InChIKeyOPFTUNCRGUEPRZ-ZNMIVQPWSA-N
InChIInChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m0/s1
SMILESC=C[C@@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.75
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness2.86

Classification

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

Reported in GR-MAPs Plants

Centella asiatica as “Centella asiatica” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (14)

  1. 10.1016/0031-9422(81)85161-8
  2. 10.1016/S0031-9422(00)95264-6
  3. 10.1016/S0031-9422(01)00018-8
  4. 10.1016/S0031-9422(96)00482-7
  5. 10.1016/S0031-9422(99)00383-0
  6. 10.1021/NP50034A007
  7. 10.1021/NP50096A028
  8. 10.1021/NP960452I
  9. 10.1071/sb96010
  10. 10.1135/CCCC19670808
  11. 10.1246/BCSJ.37.1053
  12. 10.1246/CL.1992.33
  13. 10.1590/S0103-50532010000500012
  14. 10.3184/030823400103165671

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.