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COCONUT Compound

(4~{S})-3,3,6-trimethylhepta-1,5-dien-4-ol

CNP0113059.2 · C10H18O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(4~{S})-3,3,6-trimethylhepta-1,5-dien-4-ol
COCONUT IDCNP0113059.2
InChIKeyWPPVSYVQAKQNJK-VIFPVBQESA-N
InChIInChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1
SMILESC=CC(C)(C)[C@@H](O)C=C(C)C

Properties

Molecular FormulaC10H18O
Molecular Weight154.25
Exact Mass154.13577
Log P (ALogP)2.53
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness2.35

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (11)

  1. 10.1002/CBDV.201400340
  2. 10.1002/FFJ.1582
  3. 10.1007/BF00579141
  4. 10.1016/0031-9422(81)84018-6
  5. 10.1016/0031-9422(94)85021-6
  6. 10.1016/J.INDCROP.2011.07.024
  7. 10.1016/J.PHYTOCHEM.2007.04.027
  8. 10.1016/S0031-9422(00)83962-X
  9. 10.1080/0972060X.2014.895210
  10. 10.1080/0972060x.2015.1127784
  11. 10.1177/1934578X0800301225

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.