Isochlorogenic acid A   Click here for help

GtoPdb Ligand ID: 12548

Synonyms: 3,5-DCQA | 3,5-Dicaffeoylquinic acid
Compound class: Natural product
Comment: Isochlorogenic acid A is a plant-derived natural product.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 9
Topological polar surface area 211.28
Molecular weight 516.45
XLogP 0.31
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(/C=C/C(=O)O[C@@H]2CC(C[C@H](C2O)OC(=O)/C=C/C3=CC=C(C(=C3)O)O)(C(=O)O)O)C=C(C(=C1)O)O
Isomeric SMILES C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O
InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChI Key KRZBCHWVBQOTNZ-RDJMKVHDSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
Synonyms Click here for help
3,5-DCQA | 3,5-Dicaffeoylquinic acid
Database Links Click here for help
ChEBI CHEBI:65751
ChEMBL Ligand CHEMBL4289566
GtoPdb PubChem SID 479821338
PubChem CID 6474310
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UniChem Compound Search for chemical match using the InChIKey KRZBCHWVBQOTNZ-RDJMKVHDSA-N
UniChem Connectivity Search for chemical match using the InChIKey KRZBCHWVBQOTNZ-RDJMKVHDSA-N