Drug Information

Drug General Information
Drug ID
D00YEV
Former ID
DNC007144
Drug Name
BAICALEIN
Drug Type
Small molecular drug
Indication Discovery agent Investigative [1]
Structure
Download
2D MOL

3D MOL
Formula
C15H10O5
InChI
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
InChIKey
FXNFHKRTJBSTCS-UHFFFAOYSA-N
PubChem Compound ID
5281605
PubChem Substance ID
12209, 509734, 596570, 5403906, 8142409, 8147158, 8616665, 10319020, 11113153, 11114203, 11342029, 11362212, 11363321, 11365883, 11368445, 11372534, 11374312, 11376607, 11484308, 11487614, 11488282, 11491423, 11492352, 11494241, 11537766, 14824071, 22395190, 24870246, 26612582, 26679906, 26747176, 26747177, 26758283, 29203872, 39290387, 46499858, 47515418, 47810866, 48035247, 48110555, 48421895, 48428137, 49889783, 50104952, 50122813, 50786403, 53787168, 53800848, 57358247, 71822546
Target and Pathway
Target(s) Lactoylglutathione lyase Target Info Inhibitor [2]
Tumor necrosis factor Target Info Inhibitor [3]
Xanthine dehydrogenase/oxidase Target Info Inhibitor [4]
L-selectin Target Info Inhibitor [5]
Prolyl endopeptidase Target Info Inhibitor [6]
P-selectin Target Info Inhibitor [5]
Arachidonate 5-lipoxygenase Target Info Inhibitor [7]
BioCyc Pathway Methylglyoxal degradation IPWY-6353:Purine nucleotides degradation
Urate biosynthesis/inosine 5'-phosphate degradation
Guanosine nucleotides degradation
Adenosine nucleotides degradation
Retinoate biosynthesis IIPWY66-393:Aspirin-triggered lipoxin biosynthesis
Resolvin D biosynthesis
Leukotriene biosynthesis
Lipoxin biosynthesis
Aspirin triggered resolvin D biosynthesis
Aspirin triggered resolvin E biosynthesis
KEGG Pathway Pyruvate metabolismhsa04010:MAPK signaling pathway
Cytokine-cytokine receptor interaction
NF-kappa B signaling pathway
Sphingolipid signaling pathway
mTOR signaling pathway
Apoptosis
TGF-beta signaling pathway
Osteoclast differentiation
Antigen processing and presentation
Toll-like receptor signaling pathway
NOD-like receptor signaling pathway
RIG-I-like receptor signaling pathway
Hematopoietic cell lineage
Natural killer cell mediated cytotoxicity
T cell receptor signaling pathway
Fc epsilon RI signaling pathway
TNF signaling pathway
Adipocytokine signaling pathway
Type II diabetes mellitus
Non-alcoholic fatty liver disease (NAFLD)
Type I diabetes mellitus
Alzheimer's disease
Amyotrophic lateral sclerosis (ALS)
Pertussis
Legionellosis
Leishmaniasis
Chagas disease (American trypanosomiasis)
African trypanosomiasis
Malaria
Toxoplasmosis
Amoebiasis
Tuberculosis
Hepatitis C
Hepatitis B
Influenza A
HTLV-I infection
Herpes simplex infection
Proteoglycans in cancer
Asthma
Inflammatory bowel disease (IBD)
Systemic lupus erythematosus
Rheumatoid arthritis
Allograft rejection
Graft-versus-host disease
Hypertrophic cardiomyopathy (HCM)
Dilated cardiomyopathyhsa00230:Purine metabolism
Caffeine metabolism
Drug metabolism - other enzymes
Metabolic pathways
Peroxisomehsa04514:Cell adhesion molecules (CAMs)hsa04614:Renin-angiotensin systemhsa04514:Cell adhesion molecules (CAMs)
Staphylococcus aureus infectionhsa00590:Arachidonic acid metabolism
Serotonergic synapse
Ovarian steroidogenesis
NetPath Pathway TCR Signaling PathwayNetPath_11:TCR Signaling Pathway
IL2 Signaling Pathway
IL3 Signaling Pathway
IL4 Signaling Pathway
Leptin Signaling Pathway
RANKL Signaling Pathway
IL1 Signaling PathwayNetPath_20:IL9 Signaling Pathway
Leptin Signaling PathwayNetPath_16:IL4 Signaling Pathway
PANTHER Pathway Apoptosis signaling pathway
Wnt signaling pathwayP02723:Adenine and hypoxanthine salvage pathway
Purine metabolismP04395:Vasopressin synthesis
Pathway Interaction Database IL27-mediated signaling events
Canonical NF-kappaB pathway
Calcineurin-regulated NFAT-dependent transcription in lymphocytes
Angiopoietin receptor Tie2-mediated signaling
Signaling events mediated by HDAC Class I
TNF receptor signaling pathway
Ceramide signaling pathway
amb2 Integrin signaling
RXR and RAR heterodimerization with other nuclear receptor
IL23-mediated signaling events
HIV-1 Nef: Negative effector of Fas and TNF-alpha
Caspase Cascade in Apoptosis
Cellular roles of Anthrax toxin
Downstream signaling in na&#xef
IL4-mediated signaling events
PathWhiz Pathway Pyruvaldehyde Degradation
Pyruvate MetabolismPW000453:Fc Epsilon Receptor I Signaling in Mast CellsPW000015:Caffeine Metabolism
Purine MetabolismPW000044:Arachidonic Acid Metabolism
Reactome Pyruvate metabolismR-HSA-381340:Transcriptional regulation of white adipocyte differentiation
TNFR1-induced proapoptotic signaling
Regulation of TNFR1 signaling
TNFR1-induced NFkappaB signaling pathway
TNFR1-mediated ceramide production
TNFR2 non-canonical NF-kB pathway
TNF signalingR-HSA-74259:Purine catabolismR-HSA-198933:Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Cell surface interactions at the vascular wallR-HSA-114608:Platelet degranulation
Cell surface interactions at the vascular wall
WikiPathways Toll-like receptor signaling pathway
Monoamine Transport
SIDS Susceptibility Pathways
TGF Beta Signaling Pathway
Cytokines and Inflammatory Response
MAPK Signaling Pathway
EV release from cardiac cells and their functional effects
FAS pathway and Stress induction of HSP regulation
Apoptosis-related network due to altered Notch3 in ovarian cancer
Cardiac Hypertrophic Response
Transcriptional Regulation of White Adipocyte Differentiation
Aryl Hydrocarbon Receptor
Apoptosis
Nanoparticle triggered regulated necrosis
Amyotrophic lateral sclerosis (ALS)
Adipogenesis
Allograft Rejection
TNF alpha Signaling Pathway
TWEAK Signaling Pathway
Extrinsic Pathway for Apoptosis
Folate Metabolism
MicroRNAs in cardiomyocyte hypertrophy
Vitamin B12 Metabolism
Selenium Micronutrient Network
Regulation of toll-like receptor signaling pathway
Matrix MetalloproteinasesWP408:Oxidative Stress
Effects of Nitric Oxide
Metabolism of nucleotides
Selenium Micronutrient NetworkWP2806:Human Complement System
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Cell surface interactions at the vascular wallWP2806:Human Complement System
Spinal Cord Injury
Cell surface interactions at the vascular wallWP2877:Vitamin D Receptor Pathway
Arachidonic acid metabolism
Eicosanoid Synthesis
References
REF 1(http://www.guidetopharmacology.org/) Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5144).
REF 2Bioorg Med Chem. 2008 Apr 1;16(7):3969-75. Epub 2008 Jan 24.Structure-activity relationship of human GLO I inhibitory natural flavonoids and their growth inhibitory effects.
REF 3Bioorg Med Chem Lett. 2010 Nov 1;20(21):6195-8. Epub 2010 Sep 16.Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screening.
REF 4Inhibition of cow's milk xanthine oxidase by flavonoids. J Nat Prod. 1988 Mar-Apr;51(2):345-8.
REF 5J Med Chem. 2007 Mar 22;50(6):1101-15. Epub 2007 Feb 16.Rational design of novel, potent small molecule pan-selectin antagonists.
REF 6Bioorg Med Chem. 2008 Aug 1;16(15):7516-24. Epub 2008 Apr 29.Baicalin, a prodrug able to reach the CNS, is a prolyl oligopeptidase inhibitor.
REF 7J Med Chem. 1991 Mar;34(3):1028-36.Indazolinones, a new series of redox-active 5-lipoxygenase inhibitors with built-in selectivity and oral activity.

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