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COCONUT Compound

CNP0274742.1

CNP0274742.1 · C40H56 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0274742.1
CAS472-93-5
InChIKeyHRQKOYFGHJYEFS-BXOLYSJBSA-N
InChIInChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

Properties

Molecular FormulaC40H56
Molecular Weight536.89
Exact Mass536.43820
Log P (ALogP)12.77
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds13
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.16
NP-likeness1.70

Classification

NP PathwayTerpenoids
NP SuperclassCarotenoids (C40)
NP ClassCarotenoids (C40, β-Ψ)
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Daucus carota as “Daucus Carota” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (60)

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  4. 10.1007/BF00571202
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  8. 10.1007/BF00580575
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  10. 10.1007/BF02173971
  11. 10.1007/S002030050498
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  17. 10.1016/0031-9422(95)00294-H
  18. 10.1016/0304-4165(88)90119-5
  19. 10.1016/0305-0491(74)90270-3
  20. 10.1016/0305-1978(85)90030-4
  21. 10.1016/0305-1978(87)90003-2
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  24. 10.1016/J.JCHROMB.2004.08.047
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  27. 10.1016/S0031-9422(00)84390-3
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  29. 10.1016/S0378-1119(96)00624-5
  30. 10.1016/s0031-9422(00)97362-x
  31. 10.1016/s0031-9422(96)00650-4
  32. 10.1016/s0304-3770(99)00095-9
  33. 10.1021/JA01200A026
  34. 10.1021/JA01248A027
  35. 10.1021/JF00023A019
  36. 10.1021/JF0480703
  37. 10.1021/JF505008D
  38. 10.1021/JF9801724
  39. 10.1021/JF980405R
  40. 10.1021/jf505008d

Showing 40 of 60. See all references on COCONUT.

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.