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COCONUT Compound

CNP0240194.6

CNP0240194.6 · C23H38N7O17P3S · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0240194.6
InChIKeyZSLZBFCDCINBPY-ZZSFXRQLSA-N
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16+,17-,18+,22+/m1/s1
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@@H]1OP(=O)(O)O

Properties

Molecular FormulaC23H38N7O17P3S
Molecular Weight809.58
Exact Mass809.12577
Log P (ALogP)-1.32
TPSA363.63
H-Bond Donors / Acceptors9 / 19
Rotatable Bonds19
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.06
NP-likeness0.59

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassFatty acyl CoAs
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (6)

  1. 10.1080/13693780802307720
  2. 10.1093/PCP/PCU147
  3. 10.1111/J.1365-313X.2004.02187.X
  4. 10.1111/J.1432-1033.1989.TB15085.X
  5. 10.1186/1471-2229-13-12
  6. 10.1371/JOURNAL.PONE.0219973

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.