Grisabutine

Details

• Internal ID: cc294919-2665-444f-a6bd-6eeac2d5ec8a
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1R)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
• InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m1/s1
• InChI Key: FDABVSXGAMFQQH-IHLOFXLRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀N₂O₆
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.28863700 g/mol
• Topological Polar Surface Area (TPSA): 94.90 Ų
• XlogP: 6.00

Synonyms

• UNII-850A38GCSI
• 850A38GCSI
• 6859-66-1
• MAGNOLINE [MI]
• DTXSID901318718
• NSC785184
• NSC-785184
• Q27269570
• (1R)-1-[[4-[2-Hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-1-((4-(2-HYDROXY-5-(((1S)-1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)PHENYL)METHYL)-6-METHOXY-2-METHYL-, (1R)-
• 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-1-((4-(2-HYDROXY-5-((1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)PHENYL)METHYL)-6-METHOXY-2-METHYL-, (S-(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	99.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.47%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.21%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.70%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.45%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.91%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.73%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.92%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.84%	98.75%
CHEMBL2056	P21728	Dopamine D1 receptor	88.28%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.00%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.65%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	84.07%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.07%	99.15%
CHEMBL3820	P35557	Hexokinase type IV	82.47%	91.96%
CHEMBL261	P00915	Carbonic anhydrase I	82.35%	96.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.28%	97.25%
CHEMBL3438	Q05513	Protein kinase C zeta	81.64%	88.48%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.17%	90.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.12%	92.94%
CHEMBL5747	Q92793	CREB-binding protein	80.62%	95.12%

Plants that contains it

• Abuta grisebachii
• Magnolia biondii

Cross-Links

• PubChem: 12300056
• LOTUS: LTS0182562
• wikiData: Q27269570