1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Details

• Internal ID: f56bcc31-793c-4e97-a138-29208678b3f9
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC
• InChI: InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-34(42-3)33(41)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31?/m1/s1
• InChI Key: OMFKIOLXDGQKCF-PBBFAOSKSA-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
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6651	66.51%
Caco-2	-	0.7641	76.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6702	67.02%
OATP2B1 inhibitior	+	0.7173	71.73%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9682	96.82%
P-glycoprotein inhibitior	+	0.9145	91.45%
P-glycoprotein substrate	-	0.5507	55.07%
CYP3A4 substrate	+	0.6799	67.99%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9352	93.52%
CYP2C9 inhibition	-	0.9517	95.17%
CYP2C19 inhibition	-	0.9371	93.71%
CYP2D6 inhibition	-	0.6610	66.10%
CYP1A2 inhibition	-	0.7634	76.34%
CYP2C8 inhibition	+	0.6328	63.28%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6862	68.62%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9272	92.72%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8735	87.35%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.8324	83.24%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8387	83.87%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.8003	80.03%
Androgen receptor binding	+	0.7294	72.94%
Thyroid receptor binding	+	0.6020	60.20%
Glucocorticoid receptor binding	+	0.7485	74.85%
Aromatase binding	+	0.5663	56.63%
PPAR gamma	+	0.7065	70.65%
Honey bee toxicity	-	0.8437	84.37%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8443	84.43%

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	99.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.21%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.14%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.97%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.50%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.91%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.16%	91.03%
CHEMBL2535	P11166	Glucose transporter	90.40%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.63%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.92%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.00%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	87.84%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.64%	92.94%
CHEMBL2056	P21728	Dopamine D1 receptor	86.69%	91.00%
CHEMBL5747	Q92793	CREB-binding protein	85.49%	95.12%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.85%	91.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	83.89%	96.76%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.61%	90.95%
CHEMBL3438	Q05513	Protein kinase C zeta	82.07%	88.48%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	81.78%	95.70%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.74%	99.15%
CHEMBL3820	P35557	Hexokinase type IV	81.07%	91.96%

Plants that contains it

• Menispermum dauricum

Cross-Links

• PubChem: 5316319
• NPASS: NPC37179