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COCONUT Compound

(2R)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one

CNP0544256.1 · C25H30O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(2R)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one
IUPAC Name(2~{R})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one
COCONUT IDCNP0544256.1
InChIKeyYEROQRRJBUNBOY-HSZRJFAPSA-N
InChIInChI=1S/C25H30O5/c1-15(2)5-8-18-13-17(7-11-21(18)26)14-23(28)25(30)20-10-12-22(27)19(24(20)29)9-6-16(3)4/h5-7,10-13,23,26-29H,8-9,14H2,1-4H3/t23-/m1/s1
SMILESCC(C)=CCC1=CC(C[C@@H](O)C(=O)C2=CC=C(O)C(CC=C(C)C)=C2O)=CC=C1O

Properties

Molecular FormulaC25H30O5
Molecular Weight410.51
Exact Mass410.20932
Log P (ALogP)4.61
TPSA97.99
H-Bond Donors / Acceptors4 / 5
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.38
NP-likeness1.62

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassChalcones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassLinear 1,3-diarylpropanoids
Chemical SubclassChalcones and dihydrochalcones

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (2)

  1. 10.1021/ACS.JNATPROD.6B00783
  2. 10.1021/acs.jnatprod.6b00783

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.