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COCONUT Compound

Enniatin B1

CNP0207794.2 · C34H59N3O9 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameEnniatin B1
IUPAC Name(3~{S},6~{R},9~{S},12~{R},15~{S},18~{R})-3,6,9,12,18-pentaisopropyl-4,10,16-trimethyl-15-[(1~{S})-1-methylpropyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
COCONUT IDCNP0207794.2
InChIKeyUQCSETXJXJTMKO-UMURLBKASA-N
InChIInChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
SMILESCC[C@H](C)[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 FormulaC34H59N3O9
Molecular Weight653.86
Exact Mass653.42513
Log P (ALogP)3.54
TPSA139.83
H-Bond Donors / Acceptors0 / 9
Rotatable Bonds7
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.30
NP-likeness0.71

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 (8)

  1. 10.1021/NP0340448
  2. 10.1021/NP050487V
  3. 10.1021/NP400589H
  4. 10.1021/np0340448
  5. 10.1021/np050487v
  6. 10.1021/np400589h
  7. 10.1039/c8ra09067j
  8. 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.