Details of the Drug

General Information of Drug (ID: DMJCOKV)

• Drug Name: PALMATINE
• Synonyms: Palmatine; 3486-67-7; Berbericinine; O,O-Dimethyldemethyleneberberine; Palmatin; Burasaine; UNII-G50C034217; 7,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxyberbinium; Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-; BRN 1555498; GNF-PF-4086; CHEBI:16096; 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium; 2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium; 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo(a,g)quinolizinium; Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-; G50C034217

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 352.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H22NO4+
  IUPAC Name: 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
  Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC
  InChI: InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
  InChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 19009
  ChEBI ID: CHEMBL206106
  CAS Number: 3486-67-7
  TTD ID: D02SGJ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Protein Interaction/Cellular Processes	[2]
C-C motif chemokine 2 (CCL2)	OTAD2HEL	CCL2_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 3 (CCL3)	OTW2H3ND	CCL3_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 4 (CCL4)	OT6B8P25	CCL4_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 5 (CCL5)	OTSCA5CK	CCL5_HUMAN	Gene/Protein Processing	[3]
Cell division control protein 42 homolog (CDC42)	OT5QBC5M	CDC42_HUMAN	Protein Interaction/Cellular Processes	[4]
Histone H2AX (H2AX)	OT18UX57	H2AX_HUMAN	Gene/Protein Processing	[5]
Interleukin-6 receptor subunit alpha (IL6R)	OTCQL07Z	IL6RA_HUMAN	Gene/Protein Processing	[3]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[3]
Receptor tyrosine-protein kinase erbB-2 (ERBB2)	OTOAUNCK	ERBB2_HUMAN	Protein Interaction/Cellular Processes	[4]

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
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

References

• [1] Cytochrome P3A4 inhibitors and other constituents of Fibraurea tinctoria. J Nat Prod. 2007 Dec;70(12):1930-3.
• [2] Studies on alkaloids binding to GC-rich human survivin promoter DNA using positive and negative ion electrospray ionization mass spectrometry. J Mass Spectrom. 2008 Mar;43(3):327-35. doi: 10.1002/jms.1320.
• [3] Cell-based and cytokine-directed chemical screen to identify potential anti-multiple myeloma agents. Leuk Res. 2010 Jul;34(7):917-24. doi: 10.1016/j.leukres.2009.12.002. Epub 2010 Feb 8.
• [4] Network pharmacology and molecular docking integrated strategy to investigate the pharmacological mechanism of palmatine in Alzheimer's disease. J Biochem Mol Toxicol. 2022 Nov;36(11):e23200. doi: 10.1002/jbt.23200. Epub 2022 Aug 23.
• [5] Mechanism study of goldenseal-associated DNA damage. Toxicol Lett. 2013 Jul 31;221(1):64-72. doi: 10.1016/j.toxlet.2013.05.641. Epub 2013 Jun 5.