Grisabine

Details

• Internal ID: a7c404d4-5143-4e0d-baee-92e9fd1cabb5
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1R)-1-[[4-[5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]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)OC)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)OC)O)OC
• InChI: InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m1/s1
• InChI Key: ZKGBUDJODLZAHS-JSOSNVBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₂N₂O₆
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.30428706 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 6.40

Synonyms

• UNII-1H6Z9Y6189
• 62057-36-7
• 1H6Z9Y6189
• 1-EPICUSPIDALINE
• (-)-GRISABINE
• DTXSID80211112
• NSC785183
• NSC-785183
• Q27252411
• 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-6-METHOXY-1-((4-(2-METHOXY-5-(((1S)-1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)PHENYL)METHYL)-2-METHYL-, (1R)-
• 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-6-METHOXY-1-((4-(2-METHOXY-5-((1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)PHENYL)METHYL)-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	99.36%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.74%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.22%	95.89%
CHEMBL4208	P20618	Proteasome component C5	94.06%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.15%	93.99%
CHEMBL261	P00915	Carbonic anhydrase I	92.65%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.24%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.64%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	88.68%	91.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.18%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.49%	92.94%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.02%	90.95%
CHEMBL5747	Q92793	CREB-binding protein	84.53%	95.12%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.47%	92.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.04%	91.79%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.68%	95.78%
CHEMBL3820	P35557	Hexokinase type IV	81.60%	91.96%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.43%	92.68%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.26%	94.05%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.85%	93.65%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.79%	93.40%

Plants that contains it

• Abuta grisebachii
• Gyrocarpus americanus
• Sciadotenia eichleriana

Cross-Links

• PubChem: 12305304
• LOTUS: LTS0090593
• wikiData: Q27252411