Details of Metabolite

General Information of MET (ID: META00922)
Name Scopoletin
Synonyms   Click to Show/Hide Synonyms of This Metabolite
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9ci); 6-Methoxy-7-hydroxycoumarin; 6-Methoxyumbelliferone; 6-Methylesculetin; 6-O-Methylesculetin; 7-Hydroxy-5-methoxycoumarin; 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one; 7-Hydroxy-6-methoxy-2H-chromen-2-one; 7-Hydroxy-6-methoxy-coumarin; 7-Hydroxy-6-methoxycoumarin; Acid, chrysotropic; Acid, gelseminic; Aesculetin 6-methyl ether; Baogongteng b; Buxuletin; Chrysatropic acid; Chrysotropic acid; Escopoletin; Esculetin 6-methyl ether; Esculetin-6-methyl ether; Gelseminic acid; Methylesculetin; Murrayetin; Scopoletine; Scopoletol; b-Methylaesculetin; beta -Methylesculetin; beta-Methylesculetin
Source Food;TCM Ingredients;scoparone;Herbal Ingredients In-Vivo Metabolism
Structure Type   Hydroxycoumarins  (Click to Show/Hide the Complete Structure Type Hierarchy)
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
PubChem CID
5280460
HMDB ID
HMDB0034344
Formula
C10H8O4
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=5280460"></iframe>
3D MOL 2D MOL
  Click to Show/Hide the Molecular/Functional Data (External Links/Property/Function) of This Metabolite
KEGG ID
C01752
ChEBI ID
17488
FooDB ID
FDB012705
ChemSpider ID
4444113
Physicochemical Properties Molecular Weight 192.17 Topological Polar Surface Area 55.8
XlogP 1.5 Complexity 261
Heavy Atom Count 14 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Function
Scopoletin is found in anise. Scopoletin is isolated from Angelica acutiloba (Dong Dang Gui
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):   2 Pair(s)
               Detailed Information Protein   Info click to show the details of this protein
               Regulating Pair (1) Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of AN2
                      Induced Change Scopoletin concentration: decrease (FC = 0.32)
                      Summary Introduced Variation         Induced Change 
                      Disease Status Healthy individual
                      Details It is reported that overexpression of AN2 leads to the decrease of scopoletin levels compared with control group.
               Regulating Pair (2) Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of AN2
                      Induced Change Scopoletin concentration: increase (FC = 8.00)
                      Summary Introduced Variation         Induced Change 
                      Disease Status Healthy individual
                      Details It is reported that overexpression of AN2 leads to the increase of scopoletin 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.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.