Coptisine chloride

Details

• Internal ID: 6c4995d0-3202-4f87-aaec-d6489ede91cc
• Taxonomy: Alkaloids and derivatives > Protoberberine alkaloids and derivatives
• IUPAC Name: 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene;chloride
• SMILES (Canonical): C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-]
• SMILES (Isomeric): C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-]
• InChI: InChI=1S/C19H14NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14;/h1-2,5-8H,3-4,9-10H2;1H/q+1;/p-1
• InChI Key: LUXPUVKJHVUJAV-UHFFFAOYSA-M
• Popularity: 149 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄ClNO₄
• Molecular Weight: 355.80 g/mol
• Exact Mass: 355.0611356 g/mol
• Topological Polar Surface Area (TPSA): 40.80 Ų
• XlogP: 0.00

Synonyms

• 6020-18-4
• Coptisine, chloride
• Coptisine (chloride)
• Coptisine hydrochloride
• Coptisin Chloride
• NSC-119754
• 4RSB8UY88E
• Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride
• 6020-18-4 (chloride)
• NSC 119754
• Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride
• Q-100696
• 6,7-dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium chloride
• Coptisine-chloride
• Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-, chloride
• UNII-4RSB8UY88E
• C19H14NO4.Cl
• SCHEMBL154528
• CHEMBL498722
• Coptisine chloride, HPLC Grade
• C19-H14-N-O4.Cl
• DTXSID00975628
• BCP25760
• EX-A4900
• HY-N0736
• MFCD00016676
• NSC119754
• AKOS015903376
• Coptisine Chloride, >=98% (HPLC)
• CCG-268102
• Coptisine chloride, analytical standard
• CS-4825
• AC-34919
• Bis(methylenedioxy)protoberberine chloride
• BS-17288
• FT-0665166
• A14541
• Bis[1,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride
• 6,7-Dihydro-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium Chloride
• Berbinium,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride
• Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride (8CI)
• Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride (1:1)
• Q-100696; Q100696; Q 100696; NSC-119754; NSC119754; NSC 119754
• 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene;chloride
• 6,7-Dihydro-2H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium chloride

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.85%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	97.03%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.08%	94.80%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	89.78%	82.67%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.49%	80.96%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.52%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.44%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.93%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.75%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.64%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.51%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.08%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.16%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.61%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.78%	85.30%

Plants that contains it

• Coptis chinensis
• Coptis deltoidea
• Coptis japonica
• Coptis teeta
• Corydalis ternata

Cross-Links

• PubChem: 72321
• NPASS: NPC96405
• ChEMBL: CHEMBL498722