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COCONUT Compound

Asimicin

CNP0338622.9 · C37H66O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameAsimicin
IUPAC Name(2~{S})-4-[(2~{R},13~{R})-2,13-dihydroxy-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2~{H}-furan-5-one
COCONUT IDCNP0338622.9
CAS102989-24-2
InChIKeyMBABCNBNDNGODA-UOCXRWNNSA-N
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1

Properties

Molecular FormulaC37H66O7
Molecular Weight622.93
Exact Mass622.48085
Log P (ALogP)7.86
TPSA105.45
H-Bond Donors / Acceptors3 / 7
Rotatable Bonds25
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.07
NP-likeness1.82

Classification

NP PathwayPolyketides
NP SuperclassLinear polyketides
NP ClassAcetogenins
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua L.” in COCONUT

References (6)

  1. 10.1007/S00436-011-2418-0
  2. 10.1016/0031-9422(90)85046-I
  3. 10.1016/0031-9422(90)85046-i
  4. 10.1021/JF203017F
  5. 10.1055/S-2004-827237
  6. 10.1248/CPB.42.1163

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.