Drug Information

Drug General Information
Drug ID
D0Z2TG
Former ID
DNC008868
Drug Name
PEDUNCULAGIN
Drug Type
Small molecular drug
Indication Discovery agent Investigative [534762]
Structure
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2D MOL

3D MOL
Formula
C34H24O22
Canonical SMILES
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O<br />)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)<br />O1)O)O)O)O)O)O
InChI
1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1
InChIKey
IYMHVUYNBVWXKH-ZITZVVOASA-N
PubChem Compound ID
442688
Target and Pathway
Target(s) Coagulation factor IIa Target Info Inhibitor [534762]
Coagulation factor Xa Target Info Inhibitor [534762]
Squalene monooxygenase Target Info Inhibitor [526128]
KEGG Pathway Neuroactive ligand-receptor interaction
Complement and coagulation cascades
Regulation of actin cytoskeletonhsa04610:Complement and coagulation cascadessce00100:Steroid biosynthesis
Sesquiterpenoid and triterpenoid biosynthesis
Metabolic pathways
Biosynthesis of secondary metabolites
Biosynthesis of antibiotics
NetPath Pathway TCR Signaling Pathway
PANTHER Pathway Blood coagulationP00011:Blood coagulation
Pathway Interaction Database Thrombin/protease-activated receptor (PAR) pathway
Angiopoietin receptor Tie2-mediated signaling
FOXA2 and FOXA3 transcription factor networks
PAR4-mediated thrombin signaling events
Syndecan-4-mediated signaling events
PAR1-mediated thrombin signaling eventsintegrin2_pathway:Beta2 integrin cell surface interactions
PathWhiz Pathway Vitamin K Metabolism
CoagulationPW000562:CoagulationPW000050:Steroid Biosynthesis
Reactome Intrinsic Pathway of Fibrin Clot Formation
Common Pathway of Fibrin Clot Formation
Gamma-carboxylation of protein precursors
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Cell surface interactions at the vascular wall
Peptide ligand-binding receptors
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)
G alpha (q) signalling events
Thrombin signalling through proteinase activated receptors (PARs)R-HSA-140834:Extrinsic Pathway of Fibrin Clot Formation
Removal of aminoterminal propeptides from gamma-carboxylated proteinsR-HSA-191273:Cholesterol biosynthesis
Activation of gene expression by SREBF (SREBP)
WikiPathways Complement and Coagulation Cascades
Regulation of Actin Cytoskeleton
IL1 and megakaryotyces in obesity
Regulation of Insulin-like Growth Factor (IGF) Transport and Uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)
PTM: gamma carboxylation, hypusine formation and arylsulfatase activation
Blood Clotting Cascade
Gastrin-CREB signalling pathway via PKC and MAPK
Thrombin signalling through proteinase activated receptors (PARs)
Platelet Aggregation (Plug Formation)
GPCR ligand binding
GPCR downstream signaling
Formation of Fibrin Clot (Clotting Cascade)
Cell surface interactions at the vascular wall
Folate Metabolism
Vitamin B12 Metabolism
Selenium Micronutrient NetworkWP558:Complement and Coagulation Cascades
Human Complement System
References
Ref 534762J Nat Prod. 1998 Nov;61(11):1356-60.Effects of tannins from Geum japonicum on the catalytic activity of thrombin and factor Xa of blood coagulation cascade.
Ref 526128J Nat Prod. 2001 Aug;64(8):1010-4.Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase.
Ref 534762J Nat Prod. 1998 Nov;61(11):1356-60.Effects of tannins from Geum japonicum on the catalytic activity of thrombin and factor Xa of blood coagulation cascade.

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