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COCONUT Compound

Fallacinol

CNP0127006.0 · C16H12O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameFallacinol
IUPAC Name1,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-anthracene-9,10-dione
COCONUT IDCNP0127006.0
CAS569-05-1
InChIKeyWJXSYUJKJSOJOG-UHFFFAOYSA-N
InChIInChI=1S/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3
SMILESCOC1=CC(O)=C2C(=O)C3=C(O)C=C(CO)C=C3C(=O)C2=C1

Properties

Molecular FormulaC16H12O6
Molecular Weight300.27
Exact Mass300.06339
Log P (ALogP)1.37
TPSA104.06
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.66
NP-likeness1.22

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (3)

  1. 10.1016/0031-9422(96)00102-1
  2. 10.1016/S0031-9422(00)85380-7
  3. 10.21608/BFSA.1988.73506

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.