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COCONUT Compound

(+)-Gallocatechin

CNP0162539.4 · C15H14O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(+)-Gallocatechin
IUPAC Name(2~{R},3~{S})-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
COCONUT IDCNP0162539.4
CAS970-73-0, 1617-55-6
InChIKeyXMOCLSLCDHWDHP-SWLSCSKDSA-N
InChIInChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
SMILESOC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1

Properties

Molecular FormulaC15H14O7
Molecular Weight306.27
Exact Mass306.07395
Log P (ALogP)1.25
TPSA130.61
H-Bond Donors / Acceptors6 / 7
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.44
NP-likeness2.27

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavan-3-ols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavans

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (151)

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  3. 10.1002/(SICI)1099-1573(199805)12:3<209::AID-PTR215>3.0.CO;2-P
  4. 10.1002/9780470744307.gat218
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Showing 40 of 151. See all references on COCONUT.

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.