Details of the Drug

General Information of Drug (ID: DMSF5DW)

Drug Name
Sanggenon C
Synonyms
Sanggenon C; 80651-76-9; 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one; AC1L9CVB; Sanggenone-C; C09834; CHEBI:9020; DTXSID20230468
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): 4 Molecular Weight (mw) 708.7
Topological Polar Surface Area (xlogp) 6.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C40H36O12
IUPAC Name
2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Canonical SMILES
CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O
InChI
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40?/m1/s1
InChIKey
XETHJOZXBVWLLM-QAHMVTMMSA-N
Cross-matching ID
PubChem CID
442458
ChEBI ID
CHEBI:9020
CAS Number
80651-76-9
TTD ID
D0M7IA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Protein tyrosine phosphatase 1B inhibitors from Morus root bark. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1426-9.
2 Periodinates: a new class of protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 1999 Feb 8;9(3):353-6.
3 Evans Blue and other dyes as protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 2004 Apr 19;14(8):1923-6.
4 Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6745-9.
5 Clinical pipeline report, company report or official report of ISIS Pharmaceuticals (2009).
6 Clinical pipeline report, company report or official report of ISIS Pharmaceuticals.
7 2-O-carboxymethylpyrogallol derivatives as PTP1B inhibitors with antihyperglycemic activity. Bioorg Med Chem Lett. 2007 Oct 1;17(19):5357-60.
8 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.