Pakistanine

Details

• Internal ID: 436a3984-2b3a-4797-9985-b6ce2778400f
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)O)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
• InChI: InChI=1S/C37H40N2O6/c1-38-12-10-22-16-32(42-3)33(43-4)20-26(22)28(38)14-21-6-8-25(9-7-21)45-31-18-24-15-29-35-23(11-13-39(29)2)17-34(44-5)37(41)36(35)27(24)19-30(31)40/h6-9,16-20,28-29,40-41H,10-15H2,1-5H3/t28-,29+/m0/s1
• InChI Key: PJBCPYBIOOFQBE-URLMMPGGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.28863700 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 6.10

Synonyms

• 36506-69-1
• DTXSID70190008
• 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,S*))-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.08%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	97.21%	95.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	96.95%	91.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.84%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.29%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	95.24%	95.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.73%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	94.69%	91.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.92%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.61%	94.00%
CHEMBL261	P00915	Carbonic anhydrase I	92.56%	96.76%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.81%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.03%	92.62%
CHEMBL2535	P11166	Glucose transporter	90.69%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.64%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL5747	Q92793	CREB-binding protein	90.01%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.04%	92.94%
CHEMBL3438	Q05513	Protein kinase C zeta	88.41%	88.48%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.60%	95.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.56%	93.99%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.99%	90.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.79%	95.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.51%	95.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.46%	90.24%
CHEMBL3820	P35557	Hexokinase type IV	83.22%	91.96%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.02%	96.25%
CHEMBL1808	P12821	Angiotensin-converting enzyme	81.51%	93.39%
CHEMBL2337	P48067	Glycine transporter 1	80.53%	95.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.50%	97.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.43%	90.71%

Plants that contains it

• Berberis calliobotrys
• Berberis empetrifolia
• Berberis ilicifolia
• Berberis orthobotrys
• Berberis sibirica

Cross-Links

• PubChem: 193239
• LOTUS: LTS0237877
• wikiData: Q83062248