Details of the Drug

General Information of Drug (ID: DM7CWQY)

Drug Name
PUNICAFOLIN
Synonyms
Punicafolin; 88847-11-4; CHEMBL507308; 1,2,4-Tri-O-galloyl-3,6-hexahydroxydiphenoylglucose; beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6')-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,4-tris(3,4,5-trihydroxybenzoate), (R)-; 1,2,4-tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-; .beta.-D-Glucopyranose, cyclic 3:6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,4-tri(3,4,5-trihydroxybenzoate)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 938.7
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 26
Chemical Identifiers
Formula
C41H30O26
IUPAC Name
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
InChIKey
DPBVYZVSXAZMAY-UUUCSUBKSA-N
Cross-matching ID
PubChem CID
5320800
ChEBI ID
CHEMBL507308
CAS Number
88847-11-4
TTD ID
D0Q3XB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]
Protein kinase C beta (PRKCB) TTYPXQF KPCB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tannins as selective inhibitors of protein kinase C, Bioorg. Med. Chem. Lett. 2(3):239-244 (1992).