7-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol

Details

• Internal ID: 818930db-42dd-4d4a-a88d-63a78342d02f
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 7-[4-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=C5CCN(C(C5=C4O)CC6=CC=C(C=C6)O)C)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=C5CCN(C(C5=C4O)CC6=CC=C(C=C6)O)C)OC)O)OC
• InChI: InChI=1S/C36H40N2O6/c1-37-15-13-24-19-32(42-3)31(40)21-28(24)29(37)17-23-7-11-27(12-8-23)44-36-33(43-4)20-25-14-16-38(2)30(34(25)35(36)41)18-22-5-9-26(39)10-6-22/h5-12,19-21,29-30,39-41H,13-18H2,1-4H3
• InChI Key: OSYHVLJFZZKVKL-UHFFFAOYSA-N
• Popularity: 0 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
• Atomic LogP (AlogP): 6.16
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6206	62.06%
Caco-2	-	0.7613	76.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7017	70.17%
OATP2B1 inhibitior	-	0.5625	56.25%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9920	99.20%
P-glycoprotein inhibitior	+	0.9017	90.17%
P-glycoprotein substrate	+	0.5872	58.72%
CYP3A4 substrate	+	0.7065	70.65%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.9579	95.79%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.8479	84.79%
CYP1A2 inhibition	-	0.8587	85.87%
CYP2C8 inhibition	+	0.8256	82.56%
CYP inhibitory promiscuity	-	0.9443	94.43%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9360	93.60%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9345	93.45%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.8074	80.74%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9180	91.80%
Acute Oral Toxicity (c)	III	0.7432	74.32%
Estrogen receptor binding	+	0.8089	80.89%
Androgen receptor binding	+	0.7446	74.46%
Thyroid receptor binding	+	0.5841	58.41%
Glucocorticoid receptor binding	+	0.8084	80.84%
Aromatase binding	+	0.5995	59.95%
PPAR gamma	+	0.7215	72.15%
Honey bee toxicity	-	0.7547	75.47%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8205	82.05%

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	99.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.36%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	97.74%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.97%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.57%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.94%	90.00%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.98%	99.17%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.78%	95.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.04%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	90.22%	91.00%
CHEMBL2535	P11166	Glucose transporter	89.30%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.19%	91.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.06%	95.17%
CHEMBL261	P00915	Carbonic anhydrase I	88.40%	96.76%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.39%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.89%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	87.52%	95.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.37%	95.78%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.33%	96.69%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.93%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.51%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.90%	92.62%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.60%	97.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.59%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.15%	97.25%
CHEMBL3438	Q05513	Protein kinase C zeta	83.04%	88.48%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.47%	90.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.17%	93.40%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.08%	93.10%
CHEMBL3820	P35557	Hexokinase type IV	81.31%	91.96%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.77%	96.25%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.49%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.32%	90.71%

Plants that contains it

• Cyclea sutchuenensis

Cross-Links

• PubChem: 162916063
• LOTUS: LTS0201157
• wikiData: Q105199389