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COCONUT Compound

Enniatin B4

CNP0330732.1 · C34H59N3O9 · View on COCONUT ↗

2D Structure

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Identifiers

NameEnniatin B4
IUPAC Name(3~{S},6~{R},9~{S},12~{R},15~{S},18~{R})-3-isobutyl-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 IDCNP0330732.1
CAS19893-21-1
InChIKeyPKDCQKBQAKLZBD-SCUYQTRWSA-N
InChIInChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1
SMILESCC(C)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-likeness0.82

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 (4)

  1. 10.1016/S0040-4020(02)01631-9
  2. 10.1021/NP0340448
  3. 10.1080/02827580310019293
  4. 10.7164/ANTIBIOTICS.45.1207

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.