Drug General Information
Drug ID
D06YCQ
Former ID
DNC013634
Drug Name
Procyanidin B-2 3,3'-di-O-gallate
Drug Type
Small molecular drug
Indication Discovery agent Investigative [526128]
Structure
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2D MOL

3D MOL

Formula
C44H34O20
Canonical SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C<br />(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)<br />O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
InChIKey
KTLUHRSHFRODPS-RIQPQZJCSA-N
PubChem Compound ID
Target and Pathway
Target(s) Squalene monooxygenase Target Info Inhibitor [526128]
KEGG Pathway Steroid biosynthesis
Sesquiterpenoid and triterpenoid biosynthesis
Metabolic pathways
Biosynthesis of secondary metabolites
Biosynthesis of antibiotics
PathWhiz Pathway Steroid Biosynthesis
Reactome Cholesterol biosynthesis
Activation of gene expression by SREBF (SREBP)
References
Ref 526128J Nat Prod. 2001 Aug;64(8):1010-4.Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase.
Ref 526128J Nat Prod. 2001 Aug;64(8):1010-4.Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase.

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