Details of Metabolite

General Information of MET (ID: META00904)
Name 1,3-Dicaffeoylquinic acid
Synonyms   Click to Show/Hide Synonyms of This Metabolite
(1S,3R,4R,5R)-1,3-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate; 1,3-Di-O-caffeoylquinic acid; 1,3-Dicaffeoylquinate; 1,3-Dicaffeoylquinic acid; 1-Carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate); 15-O-trans-Dicaffeoylquinate; 15-O-trans-Dicaffeoylquinic acid; Cinarin; Cinarina; Cinarine; Cynarex; Cynarin; Cynarin, (1alpha,3alpha,4alpha,5beta)-isomer; Cynarine; Cynarix; Listricol; Listrocol; Nivellipid; Phemocil
Source Endogenous;Food;TCM Ingredients
Structure Type   Alcohols and polyols  (Click to Show/Hide the Complete Structure Type Hierarchy)
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
PubChem CID
6474640
HMDB ID
HMDB0029279
Formula
C25H24O12
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=6474640"></iframe>
3D MOL 2D MOL
  Click to Show/Hide the Molecular/Functional Data (External Links/Property/Function) of This Metabolite
FooDB ID
FDB000278
Physicochemical Properties Molecular Weight 516.4 Topological Polar Surface Area 211
XlogP 1.5 Complexity 887
Heavy Atom Count 37 Rotatable Bond Count 9
Hydrogen Bond Donor Count 7 Hydrogen Bond Acceptor Count 12
Function
1,3-Dicaffeoylquinic acid is a polyphenol compound found in foods of plant origin
Regulatory Network
Full List of Protein(s) Regulating This Metabolite
      Transcription factor (TF)
            R2R3-MYB (AN2) Click to Show/Hide the Full List of Regulating Pair(s):   1 Pair(s)
               Detailed Information Protein   Info click to show the details of this protein
               Regulating Pair Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of AN2
                      Induced Change 1,3-Dicaffeoylquinic acid concentration: decrease (FC = 0.41)
                      Summary Introduced Variation         Induced Change 
                      Disease Status Healthy individual
                      Details It is reported that overexpression of AN2 leads to the decrease of 1,3-dicaffeoylquinic acid levels compared with control group.
References
1 Comprehensive Influences of Overexpression of a MYB Transcriptor Regulating Anthocyanin Biosynthesis on Transcriptome and Metabolome of Tobacco Leaves. Int J Mol Sci. 2019 Oct 16;20(20):5123.

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