Details of the Drug

General Information of Drug (ID: DMY38SB)

Drug Name
CATECHIN
Synonyms
Cianidanol; (+)-catechin; 154-23-4; Catechuic acid; Cyanidanol; Catechinic acid; D-Catechin; Catergen; Cianidol; (+)-Cyanidanol; (+)-Cyanidan-3-ol; Biocatechin; (+)-Catechin Hydrate; D-(+)-Catechin; Dexcyanidanol; Catechin (flavan); Catechol (flavan); D-Catechol; (2R,3S)-Catechin; (2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol; Gambier; 3-Cyanidanol, (+)-; Cianidanolum; Catechu; Transepar; Katha; (2R,3S)-(+)-Catechin; Cutch (dye); (+)-Cianidanol; 3,3',4',5,7-Flavanpentol; KB-53; (+)-Cyanidanol-3; CCRIS 6855
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
ATC Code
D06BB12: CATECHIN
D06BB: Antivirals
D06B: CHEMOTHERAPEUTICS FOR TOPICAL USE
D06: ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
D: DERMATOLOGICALS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.27
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H14O6
IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Canonical SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
InChIKey
PFTAWBLQPZVEMU-DZGCQCFKSA-N
Cross-matching ID
PubChem CID
9064
ChEBI ID
CHEMBL311498
CAS Number
7295-85-4
UNII
8R1V1STN48
DrugBank ID
DB14086
TTD ID
D0V7AA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
Carbonic anhydrase VI (CA-VI) TTCFSPE CAH6_HUMAN Inhibitor [1]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [1]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
60 kDa heat shock protein, mitochondrial (HSPD1) OTTO1Y11 CH60_HUMAN Gene/Protein Processing [3]
B-lymphocyte antigen CD19 (CD19) OTCPF9NF CD19_HUMAN Gene/Protein Processing [3]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Gene/Protein Processing [4]
CCAAT/enhancer-binding protein gamma (CEBPG) OTGNAX3H CEBPG_HUMAN Gene/Protein Processing [3]
CD81 antigen (CD81) OTQFXNAZ CD81_HUMAN Gene/Protein Processing [3]
CD9 antigen (CD9) OT2184XU CD9_HUMAN Gene/Protein Processing [3]
Chemokine XC receptor 1 OTECP9O1 XCR1_HUMAN Gene/Protein Processing [3]
Cyclic AMP-dependent transcription factor ATF-4 (ATF4) OTRFV19J ATF4_HUMAN Gene/Protein Processing [3]
Cytochrome c (CYCS) OTBFALJD CYC_HUMAN Protein Interaction/Cellular Processes [5]
Ferritin heavy chain (FTH1) OT6IFS0O FRIH_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.
2 Mechanism-based inactivation of COX-1 by red wine m-hydroquinones: a structure-activity relationship study. J Nat Prod. 2004 Nov;67(11):1777-82.
3 Epicatechin and a cocoa polyphenolic extract modulate gene expression in human Caco-2 cells. J Nutr. 2004 Oct;134(10):2509-16.
4 Phytochemicals induce breast cancer resistance protein in Caco-2 cells and enhance the transport of benzo[a]pyrene-3-sulfate. Toxicol Sci. 2007 Apr;96(2):227-36. doi: 10.1093/toxsci/kfl147. Epub 2006 Oct 31.
5 Role of fatty acid chain length on the induction of apoptosis by newly synthesized catechin derivatives. Chem Biol Interact. 2010 May 14;185(3):182-8. doi: 10.1016/j.cbi.2010.02.045. Epub 2010 Mar 4.