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
Logarithm of the Partition Coefficient (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
CHEMBL9020
CAS Number
80651-76-9
TTD ID
D0M7IA
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cocaine esterase (CES2) OTC647SQ EST2_HUMAN Gene/Protein Processing [2]
Cyclin-dependent kinase inhibitor 1B (CDKN1B) OTNY5LLZ CDN1B_HUMAN Gene/Protein Processing [3]
Dynamin-1-like protein (DNM1L) OTXK1Q1G DNM1L_HUMAN Gene/Protein Processing [4]
E3 ubiquitin-protein ligase MIB1 (MIB1) OT5C404P MIB1_HUMAN Gene/Protein Processing [3]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [4]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [4]
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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 Identification and characterization of naturally occurring inhibitors against human carboxylesterase 2 in White Mulberry Root-bark. Fitoterapia. 2016 Dec;115:57-63. doi: 10.1016/j.fitote.2016.09.022. Epub 2016 Oct 1.
3 Sanggenon C inhibits cell proliferation and induces apoptosis by regulating the MIB1/DAPK1 axis in glioblastoma. MedComm (2020). 2023 Jun 19;4(4):e281. doi: 10.1002/mco2.281. eCollection 2023 Aug.
4 Sanggenon C Suppresses Tumorigenesis of Gastric Cancer by Blocking ERK-Drp1-Mediated Mitochondrial Fission. J Nat Prod. 2022 Oct 28;85(10):2351-2362. doi: 10.1021/acs.jnatprod.2c00524. Epub 2022 Oct 18.