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COCONUT Compound

methyl 16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

CNP0489030.0 · C55H74N4O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namemethyl 16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
IUPAC Namemethyl 11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
COCONUT IDCNP0489030.0
InChIKeyREFBLEJUPUPWLM-UHFFFAOYSA-N
InChIInChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3
SMILESC=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)C(C(=O)OC)C(=C4N3)C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C

Properties

Molecular FormulaC55H74N4O5
Molecular Weight871.22
Exact Mass870.56592
Log P (ALogP)11.62
TPSA125.70
H-Bond Donors / Acceptors2 / 8
Rotatable Bonds20
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.10
NP-likeness0.85

Classification

NP PathwayTerpenoids
NP SuperclassMeroterpenoids
NP ClassPrenyl quinone meroterpenoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassTetrapyrroles and derivatives
Chemical SubclassChlorins

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT

References (12)

  1. 10.1007/BF02541074
  2. 10.1007/BF02890622
  3. 10.1016/0031-9422(92)90044-Q
  4. 10.1016/0165-7992(83)90156-2
  5. 10.1016/0922-338X(96)87735-X
  6. 10.1016/S0165-1161(96)90016-3
  7. 10.1021/JF00050A028
  8. 10.1023/A:1001891319465
  9. 10.1300/J044V04N03_08
  10. 10.1371/JOURNAL.PONE.0081058
  11. 10.1515/ZNC-2000-11-1213
  12. 10.3136/NSKKK.47.448

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.