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COCONUT Compound

Pimaradiene

CNP0176003.4 · C20H32 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePimaradiene
IUPAC Name(4~{a}~{S},4~{b}~{S},7~{S},10~{a}~{S})-1,1,4~{a},7-tetramethyl-7-vinyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene
COCONUT IDCNP0176003.4
CAS1686-61-9
InChIKeyXDSYKASBVOZOAG-RAUXBKROSA-N
InChIInChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1
SMILESC=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1

Properties

Molecular FormulaC20H32
Molecular Weight272.48
Exact Mass272.25040
Log P (ALogP)6.14
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.50
NP-likeness3.42

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassPimarane and Isopimarane diterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassDiterpenoids

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (14)

  1. 10.1007/BF00570694
  2. 10.1007/BF00574326
  3. 10.1007/BF00574819
  4. 10.1007/BF00577187
  5. 10.1016/0305-1978(95)00104-2
  6. 10.1016/J.PHYTOCHEM.2009.06.013
  7. 10.1016/S0031-9422(00)82471-1
  8. 10.1016/S0040-4039(01)00165-4
  9. 10.1016/j.bse.2007.05.009
  10. 10.1042/BJ20101429
  11. 10.1080/10412905.1994.9699344
  12. 10.1080/10412905.2004.9698737
  13. 10.1248/YAKUSHI1947.106.1_17
  14. 10.1271/BBB.68.1574

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.