Details of the Drug

General Information of Drug (ID: DMFN58T)

Drug Name
ginsenoside Rg3
Synonyms (20S)-ginsenoside Rg3
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 785
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C42H72O13
IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C
InChI
InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
InChIKey
RWXIFXNRCLMQCD-JBVRGBGGSA-N
Cross-matching ID
PubChem CID
9918693
ChEBI ID
CHEMBL67991
CAS Number
14197-60-5
TTD ID
D01BKS
INTEDE ID
DR2671

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-(1,3)-fucosyltransferase 4 (FUT4) OTIBXRTL FUT4_HUMAN Gene/Protein Processing [3]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [4]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Gene/Protein Processing [5]
CCN family member 1 (CCN1) OTKJBEMD CCN1_HUMAN Gene/Protein Processing [5]
CCN family member 2 (CCN2) OTC39NSU CCN2_HUMAN Gene/Protein Processing [5]
Epithelial cell adhesion molecule (EPCAM) OTHBZK5X EPCAM_HUMAN Gene/Protein Processing [5]
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [3]
Homeobox protein NANOG (NANOG) OTUEY1FM NANOG_HUMAN Gene/Protein Processing [5]
Mast/stem cell growth factor receptor Kit (KIT) OTHUY3VZ KIT_HUMAN Gene/Protein Processing [5]
Myc proto-oncogene protein (MYC) OTPV5LUK MYC_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7658).
2 Ginsenoside Rg(3) decelerates hERG K(+) channel deactivation through Ser631 residue interaction. Eur J Pharmacol. 2011 Aug 1;663(1-3):59-67.
3 Ginsenoside Rg3 induces FUT4-mediated apoptosis in H. pylori CagA-treated gastric cancer cells by regulating SP1 and HSF1 expressions. Toxicol In Vitro. 2016 Mar;31:158-66. doi: 10.1016/j.tiv.2015.09.025. Epub 2015 Sep 30.
4 [Ginsenoside Rg3 induces apoptosis of human lung squamous cell carcinoma SK-MES-1 cell line]. Nan Fang Yi Ke Da Xue Xue Bao. 2009 Sep;29(9):1823-6.
5 Ginsenoside Rg3 attenuates the osimertinib resistance by reducing the stemness of non-small cell lung cancer cells. Environ Toxicol. 2020 Jun;35(6):643-651. doi: 10.1002/tox.22899. Epub 2020 Jan 9.