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COCONUT Compound

DTXSID201114624

CNP0264295.2 · C15H22O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameDTXSID201114624
IUPAC Name(3~{R},3~{a}~{S},5~{a}~{R},6~{R},9~{S},9~{a}~{S},9~{b}~{S})-6-hydroxy-3,5~{a},9-trimethyl-3~{a},4,5,6,7,9,9~{a},9~{b}-octahydro-3~{H}-benzo[g]benzofuran-2,8-dione
COCONUT IDCNP0264295.2
CAS38412-44-1
InChIKeyYRFWEPYMRLGVBZ-ANGHFORKSA-N
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-9,11-13,17H,4-6H2,1-3H3/t7-,8-,9+,11-,12-,13+,15+/m1/s1
SMILESC[C@@H]1C(=O)C[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12

Properties

Molecular FormulaC15H22O4
Molecular Weight266.34
Exact Mass266.15181
Log P (ALogP)1.55
TPSA63.60
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness2.72

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassEudesmane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTerpene lactones

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua; Artemisia annua L.” in COCONUT

References (6)

  1. 10.1002/biuz.19840140514
  2. 10.1002/food.19880321030
  3. 10.1007/BF00564834
  4. 10.1007/BF00565319
  5. 10.1016/0031-9422(79)80167-3
  6. 10.1016/J.FOODCHEM.2009.04.112

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.