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COCONUT Compound

abieta-7,13-diene

CNP0256199.1 · C20H32 · View on COCONUT ↗

2D Structure

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Identifiers

Nameabieta-7,13-diene
IUPAC Name(4~{a}~{S},4~{b}~{R},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene
COCONUT IDCNP0256199.1
CAS35241-40-8
InChIKeyBBPXZLJCPUPNGH-CMKODMSKSA-N
InChIInChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1
SMILESCC(C)C1=CC2=CC[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-likeness0.54
NP-likeness2.96

Classification

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

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (14)

  1. 10.1007/BF00569584
  2. 10.1007/BF00570687
  3. 10.1007/BF00570694
  4. 10.1007/BF00576230
  5. 10.1007/BF00577187
  6. 10.1007/BF00580109
  7. 10.1007/BF00581596
  8. 10.1016/J.PHYMED.2007.03.013
  9. 10.1016/S0031-9422(00)80113-2
  10. 10.1016/j.bse.2007.05.009
  11. 10.1055/S-2006-959580
  12. 10.1055/s-2006-959580
  13. 10.1080/10412905.1993.9698189
  14. 10.1248/CPB.52.354

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.