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COCONUT Compound

Digiferruginol

CNP0320374.0 · C15H10O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameDigiferruginol
IUPAC Name1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione
COCONUT IDCNP0320374.0
CAS24094-45-9
InChIKeyJCZCSQSSSAHDCB-UHFFFAOYSA-N
InChIInChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
SMILESO=C1C2=CC=CC=C2C(=O)C2=C1C=CC(CO)=C2O

Properties

Molecular FormulaC15H10O4
Molecular Weight254.24
Exact Mass254.05791
Log P (ALogP)1.66
TPSA74.60
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.69
NP-likeness1.05

Classification

NP PathwayPolyketides
NP SuperclassPolycyclic aromatic polyketides
NP ClassAnthraquinones and anthrones
Chemical SuperclassBenzenoids
Chemical ClassAnthracenes
Chemical SubclassAnthraquinones

Reported in GR-MAPs Plants

Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (17)

  1. 10.1002/CBDV.200800047
  2. 10.1002/JCCS.199500117
  3. 10.1007/s10600-017-2165-2
  4. 10.1016/0031-9422(92)83662-I
  5. 10.1016/0031-9422(94)00579-I
  6. 10.1016/J.PHYTOCHEM.2005.02.023
  7. 10.1016/S0031-9422(00)81567-8
  8. 10.1016/S0031-9422(00)83480-9
  9. 10.1016/S0031-9422(00)86973-3
  10. 10.1016/S0031-9422(97)00614-6
  11. 10.1016/S0031-9422(99)00450-1
  12. 10.1016/S0040-4039(01)97561-6
  13. 10.1016/j.phytol.2015.11.006
  14. 10.1021/NP049632F
  15. 10.1248/CPB.30.2265
  16. 10.1248/CPB.41.1869
  17. 10.1248/CPB.51.948

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.