Details of the Drug

General Information of Drug (ID: DMX9V8K)

Drug Name
CONTIGOSIDE B
Synonyms
Isoquercitrin; Isoquercetin; 482-35-9; Hirsutrin; 3-Glucosylquercetin; Glucosyl 3-quercetin; Quercetin 3-glucoside; Quercetol 3-glucoside; Quercetin 3-o-glucopyranoside; Quercetin 3-D-glucoside; Quercetol 3-monoglucoside; Quercetin 3-monoglucoside; Isotrifoliin; Quercetin 3-beta-glucoside; Quercetin 3-O-glucoside; quercetin-3-glucoside; Quercetin 3-beta-O-glucoside; Quercetin-3-O-glucopyranoside; UNII-6HN2PC637T; quercetin-3-O-glucoside; NSC 115918; BRN 0100989; CHEMBL250450; 6HN2PC637T; CHEBI:68352; quercetin 3-O-beta-D-glucopyran
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Phase 2/3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 464.4
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C21H20O12
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
InChIKey
OVSQVDMCBVZWGM-QSOFNFLRSA-N
Cross-matching ID
PubChem CID
5280804
ChEBI ID
CHEMBL250450
CAS Number
482-35-9
UNII
6HN2PC637T
DrugBank ID
DB12665
TTD ID
D04PBH
INTEDE ID
DR2159
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
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [2]
Angiotensin-converting enzyme (ACE) TTL69WB ACE_HUMAN Inhibitor [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucosidase (bglA) DEXLYGD Q9ZNN7_BACSP Substrate [4]
Beta-glucosidase (bglA) DEZXOEW R5RU84_9BACE Substrate [4]
Beta-glucosidase (bglA) DE4WCJL R5RU84_9BACE Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catenin beta-1 (CTNNB1) OTZ932A3 CTNB1_HUMAN Gene/Protein Processing [5]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [5]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Gene/Protein Processing [6]
Non-receptor tyrosine-protein kinase TYK2 OTHEOTA8 TYK2_HUMAN Gene/Protein Processing [5]
Phosphatidylinositol 3-kinase regulatory subunit alpha (PIK3R1) OT5BZ1J9 P85A_HUMAN Gene/Protein Processing [5]
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PIK3CA) OTTOMI8J PK3CA_HUMAN Gene/Protein Processing [5]
Transcription factor RelB (RELB) OTU3QYEF RELB_HUMAN Gene/Protein Processing [5]
Tyrosine-protein kinase JAK1 (JAK1) OT0X3D17 JAK1_HUMAN Gene/Protein Processing [5]
Tyrosine-protein kinase JAK2 (JAK2) OTBIDOOR JAK2_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin-converting enzyme (ACE) DTT SLC33A1 2.62E-01 -0.01 -0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Effect of Polygonum hydropiper sulfated flavonoids on lens aldose reductase and related enzymes. J Nat Prod. 1996 Apr;59(4):443-5.
3 Inhibitory effects of various flavonoids isolated from leaves of persimmon on angiotensin-converting enzyme activity. J Nat Prod. 1987 Jul-Aug;50(4):680-3.
4 Identification of rutin deglycosylated metabolites produced by human intestinal bacteria using UPLC-Q-TOF/MS. J Chromatogr B Analyt Technol Biomed Life Sci. 2012 Jun 1;898:95-100.
5 Improved Preventive Effects of Combined Bioactive Compounds Present in Different Blueberry Varieties as Compared to Single Phytochemicals. Nutrients. 2018 Dec 29;11(1):61. doi: 10.3390/nu11010061.
6 Flavonoid glycosides isolated from Salicornia herbacea inhibit matrix metalloproteinase in HT1080 cells. Toxicol In Vitro. 2008 Oct;22(7):1742-8. doi: 10.1016/j.tiv.2008.07.013. Epub 2008 Jul 31.