Details of the Drug

General Information of Drug (ID: DMWQ480)

Drug Name
schisandrin A
Synonyms (-)-deoxyschisandrin; (-)-dimethylgomisin J
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): 1 Molecular Weight (mw) 416.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H32O6
IUPAC Name
(9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
Canonical SMILES
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC
InChI
InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+
InChIKey
JEJFTTRHGBKKEI-OKILXGFUSA-N
Cross-matching ID
PubChem CID
155256
CAS Number
61281-38-7
TTD ID
D0Y4YV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pregnane X receptor (NR1I2) TT7LCTF NR1I2_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5'-AMP-activated protein kinase catalytic subunit alpha-1 (PRKAA1) OT7TNF0L AAPK1_HUMAN Post-Translational Modifications [3]
5'-AMP-activated protein kinase catalytic subunit alpha-2 (PRKAA2) OTU1KZPV AAPK2_HUMAN Post-Translational Modifications [3]
Phosphatidylinositol 3-kinase catalytic subunit type 3 (PIK3C3) OTLUM9L7 PK3C3_HUMAN Post-Translational Modifications [4]
Transcription factor p65 (RELA) OTUJP9CN TF65_HUMAN Post-Translational Modifications [4]
Vimentin OTGZLW4J VIME_HUMAN Gene/Protein Processing [4]
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: 2769).
2 Traditional Chinese medicines Wu Wei Zi (Schisandra chinensis Baill) and Gan Cao (Glycyrrhiza uralensis Fisch) activate pregnane X receptor and inc... J Pharmacol Exp Ther. 2006 Mar;316(3):1369-77.
3 Identification of adiponectin receptor agonist utilizing a fluorescence polarization based high throughput assay. PLoS One. 2013 May 14;8(5):e63354. doi: 10.1371/journal.pone.0063354. Print 2013.
4 MEG3 is restored by schisandrin A and represses tumor growth in choriocarcinoma cells. J Biochem Mol Toxicol. 2020 Apr;34(4):e22455. doi: 10.1002/jbt.22455. Epub 2020 Feb 14.