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COCONUT Compound

CNP0105346.3

CNP0105346.3 · C24H32O10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0105346.3
InChIKeyFWKBQAVMKVZEOT-IRNZINHNSA-N
InChIInChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18?,21-,22?,24-/m1/s1
SMILESCC(=O)OCC1=COC(OC(=O)CC(C)C)[C@H]2C1=CC(OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1

Properties

Molecular FormulaC24H32O10
Molecular Weight480.51
Exact Mass480.19955
Log P (ALogP)2.35
TPSA126.96
H-Bond Donors / Acceptors0 / 10
Rotatable Bonds9
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.28
NP-likeness2.50

Classification

NP PathwayFatty acids
NP SuperclassMonoterpenoids
NP ClassIridoids monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (3)

  1. 10.1002/HLCA.201100465
  2. 10.1007/BF02097255
  3. 10.1021/NP50012A004

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.