Details of the Drug

General Information of Drug (ID: DMJIMXH)

Drug Name
Puerarin
Synonyms
NPI-031-G; Puerarin (oral formulation, alcoholism); Puerarin (oral formulation, alcoholism), Natural Pharmacia; 5-HT2creceptor antagonists/GABA receptor antagonists (oral formulation, alcoholism), Natural Pharmacia
Indication
Disease Entry ICD 11 Status REF
Alcohol dependence 6C40.2 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 416.4
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H20O9
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey
HKEAFJYKMMKDOR-VPRICQMDSA-N
Cross-matching ID
PubChem CID
5281807
ChEBI ID
CHEMBL486386
CAS Number
3681-99-0
UNII
Z9W8997416
DrugBank ID
DB12290
TTD ID
D0I7MT
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5,6-dihydroxyindole-2-carboxylic acid oxidase OTRK49R4 TYRP1_HUMAN Gene/Protein Processing [3]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [4]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [3]
Cytochrome c oxidase subunit 1 (COX1) OTG3O9BN COX1_HUMAN Gene/Protein Processing [3]
Cytoglobin (CYGB) OTX153DQ CYGB_HUMAN Gene/Protein Processing [3]
Extracellular superoxide dismutase (SOD3) OTIOZQAB SODE_HUMAN Gene/Protein Processing [3]
Fibrillin-1 (FBN1) OTYCJT63 FBN1_HUMAN Gene/Protein Processing [3]
Fibrillin-2 (FBN2) OT3KYJQL FBN2_HUMAN Gene/Protein Processing [3]
Fibroblast growth factor 1 (FGF1) OT8I64X8 FGF1_HUMAN Gene/Protein Processing [3]
Heat shock protein beta-1 (HSPB1) OTHFZ8ED HSPB1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alcohol dependence
ICD Disease Classification 6C40.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00854724) Puerarin Effects on Alcohol Drinking. U.S. National Institutes of Health.
2 NPI-031G (puerarin) reduces anxiogenic effects of alcohol withdrawal or benzodiazepine inverse or 5-HT2C agonists. Pharmacol Biochem Behav. 2003 Jun;75(3):619-25.
3 Examining the genomic influence of skin antioxidants in vitro. Mediators Inflamm. 2010;2010.
4 [Apoptosis of NB4 cells induced by flavonoids of puerarin in vitro]. Zhongguo Shi Yan Xue Ye Xue Za Zhi. 2010 Apr;18(2):326-9.