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COCONUT Compound

Abietatriene

CNP0117327.1 · C20H30 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameAbietatriene
IUPAC Name(4~{a}~{S},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene
COCONUT IDCNP0117327.1
InChIKeyQUUCYKKMFLJLFS-AZUAARDMSA-N
InChIInChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1
SMILESCC(C)C1=CC=C2C(=C1)CC[C@H]1C(C)(C)CCC[C@]21C

Properties

Molecular FormulaC20H30
Molecular Weight270.46
Exact Mass270.23475
Log P (ALogP)5.84
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.60
NP-likeness1.87

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Coleus barbatus syn. coleus forskohlii as “Plectranthus barbatus” in COCONUT

References (40)

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  26. 10.1055/S-2006-957814
  27. 10.1055/S-2007-969854
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  29. 10.1080/10412905.1993.9698189
  30. 10.1080/10412905.1999.9701135
  31. 10.1080/10412905.2013.775677
  32. 10.1111/J.1468-3083.2004.00886.X
  33. 10.1246/NIKKASHI1948.91.7_664
  34. 10.1248/CPB.52.354
  35. 10.1271/BBB1961.48.2523
  36. 10.1371/JOURNAL.PONE.0124106
  37. 10.2478/V10007-009-0022-Y
  38. 10.3390/IJMS15058360
  39. 10.3390/MOLECULES18010963
  40. 10.4067/S0366-16442001000100010

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.