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COCONUT Compound

ephemeranthoquinone

CNP0116963.0 · C15H12O4 · View on COCONUT ↗

2D Structure

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Identifiers

Nameephemeranthoquinone
IUPAC Name7-hydroxy-2-methoxy-9,10-dihydrophenanthrene-1,4-dione
COCONUT IDCNP0116963.0
InChIKeySBMILRCXQPFDME-UHFFFAOYSA-N
InChIInChI=1S/C15H12O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h3,5-7,16H,2,4H2,1H3
SMILESCOC1=CC(=O)C2=C(CCC3=CC(O)=CC=C23)C1=O

Properties

Molecular FormulaC15H12O4
Molecular Weight256.26
Exact Mass256.07356
Log P (ALogP)1.77
TPSA63.60
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.78
NP-likeness1.97

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenanthrenoids
NP ClassPhenanthrenes
Chemical SuperclassBenzenoids
Chemical ClassPhenanthrenes and derivatives
Chemical SubclassPhenanthrenes and derivatives

Reported in GR-MAPs Plants

Saraca asoca as “Saraca asoca” in COCONUT

References (9)

  1. 10.1007/S10600-010-9742-Y
  2. 10.1016/0031-9422(96)00270-1
  3. 10.1021/ACS.JNATPROD.4C01394
  4. 10.1021/NP030303H
  5. 10.1021/acs.jafc.9b01117
  6. 10.1021/np030303h
  7. 10.1248/CPB.39.593
  8. 10.3390/MOLECULES21101418
  9. 10.4314/TJPR.V14I11.15

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.