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COCONUT Compound

54542-51-7

CNP0106199.1 · C23H22O13 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name54542-51-7
IUPAC Name[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
COCONUT IDCNP0106199.1
InChIKeyIGLUNMMNDNWZOA-LNNZMUSMSA-N
InChIInChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
SMILESCC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O

Properties

Molecular FormulaC23H22O13
Molecular Weight506.42
Exact Mass506.10604
Log P (ALogP)0.03
TPSA216.58
H-Bond Donors / Acceptors7 / 13
Rotatable Bonds5
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.18
NP-likeness2.11

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (12)

  1. 10.1002/JSSC.200900348
  2. 10.1007/S10600-011-9847-Y
  3. 10.1016/S0031-9422(00)89581-3
  4. 10.1016/S0031-9422(03)00242-5
  5. 10.1016/S0031-9422(99)00297-6
  6. 10.1021/NP050181O
  7. 10.1021/NP060307X
  8. 10.1021/NP070327E
  9. 10.1021/np070327e
  10. 10.1111/J.1750-3841.2011.02262.X
  11. 10.1271/BBB.66.1571
  12. 10.3390/MOLECULES13061399

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.