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COCONUT Compound

enniatin K1

CNP0102974.1 · C32H55N3O9 · View on COCONUT ↗

2D Structure

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Identifiers

Nameenniatin K1
IUPAC Name(3~{S},6~{R},9~{S},12~{R},15~{S},18~{R})-3-ethyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
COCONUT IDCNP0102974.1
CAS716318-00-2
InChIKeyWOLNKVVWOKWVJB-LZNKSJHBSA-N
InChIInChI=1S/C32H55N3O9/c1-15-21-30(39)42-25(19(8)9)28(37)34(13)23(17(4)5)32(41)44-26(20(10)11)29(38)35(14)22(16(2)3)31(40)43-24(18(6)7)27(36)33(21)12/h16-26H,15H2,1-14H3/t21-,22-,23-,24+,25+,26+/m0/s1
SMILESCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C

Properties

Molecular FormulaC32H55N3O9
Molecular Weight625.80
Exact Mass625.39383
Log P (ALogP)2.91
TPSA139.83
H-Bond Donors / Acceptors0 / 9
Rotatable Bonds6
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.32
NP-likeness0.74

Classification

NP PathwayAmino acids and Peptides
NP SuperclassOligopeptides
NP ClassCyclic peptides
Chemical SuperclassOrganic acids and derivatives
Chemical ClassPeptidomimetics
Chemical SubclassDepsipeptides

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (3)

  1. 10.1021/NP0340448
  2. 10.1021/np0340448
  3. 10.1080/02827580310019293

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.