KEGG   DRUG: PhloroglucinolHelp
Entry
D00152                      Drug                                   

Name
Phloroglucinol (JAN);
Dilospan S (TN)
Formula
C6H6O3
Exact mass
126.0317
Mol weight
126.11
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01497  Catechol O-methyltransferase inhibitor
Remark
Same as: C02183
ATC code: A03AX12
Chemical structure group: DG00050
Efficacy
Antispasmodic, Cathechol-O-methyltransferase (COMT) inhibitor
Target
COMT [HSA:1312] [KO:K00545]
  Pathway
hsa00140  Steroid hormone biosynthesis
hsa00350  Tyrosine metabolism
hsa04728  Dopaminergic synapse
Structure map
map07216  Catecholamine transferase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A03 DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
   A03A DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
    A03AX Other drugs for functional gastrointestinal disorders
     A03AX12 Phloroglucinol
      D00152  Phloroglucinol (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    COMT
     D00152  Phloroglucinol (JAN)
BRITE hierarchy
Other DBs
CAS: 108-73-6
PubChem: 7847220
ChEBI: 16204
ChEMBL: CHEMBL473159
PDB-CCD: 13X[PDBj]
LigandBox: D00152
NIKKAJI: J2.866E
LinkDB All DBs
KCF data Show

ATOM        9
            1   C8y C    17.2005  -16.1739
            2   C8x C    17.2005  -14.7661
            3   C8x C    18.4037  -16.8844
            4   O1a O    15.9908  -16.8651
            5   C8y C    18.4037  -14.0684
            6   C8y C    19.6260  -16.1739
            7   C8x C    19.6260  -14.7661
            8   O1a O    18.4037  -12.6796
            9   O1a O    20.8355  -16.8651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2

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