(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Details

• Internal ID: 63dfade9-0e0a-4c13-853e-8728dc32fc77
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• InChI: InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m1/s1
• InChI Key: VHJATXSSUHGHHL-WDYNHAJCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈N₂O₆
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27298694 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.81
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8282	82.82%
Caco-2	-	0.8211	82.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4434	44.34%
OATP2B1 inhibitior	+	0.7182	71.82%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9604	96.04%
P-glycoprotein inhibitior	+	0.8764	87.64%
P-glycoprotein substrate	+	0.6879	68.79%
CYP3A4 substrate	+	0.6926	69.26%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.7681	76.81%
CYP3A4 inhibition	-	0.9490	94.90%
CYP2C9 inhibition	-	0.9520	95.20%
CYP2C19 inhibition	-	0.9471	94.71%
CYP2D6 inhibition	-	0.8436	84.36%
CYP1A2 inhibition	-	0.9004	90.04%
CYP2C8 inhibition	+	0.6498	64.98%
CYP inhibitory promiscuity	-	0.9699	96.99%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7081	70.81%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9386	93.86%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9039	90.39%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.8074	80.74%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8659	86.59%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.8259	82.59%
Androgen receptor binding	+	0.7101	71.01%
Thyroid receptor binding	+	0.5981	59.81%
Glucocorticoid receptor binding	+	0.7067	70.67%
Aromatase binding	+	0.5237	52.37%
PPAR gamma	+	0.7050	70.50%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.6933	69.33%

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	99.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.71%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.15%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.74%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.82%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.66%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.57%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.16%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	87.96%	91.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.83%	97.25%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.50%	99.15%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.47%	90.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.44%	92.62%
CHEMBL3438	Q05513	Protein kinase C zeta	84.74%	88.48%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.97%	92.94%
CHEMBL261	P00915	Carbonic anhydrase I	81.32%	96.76%
CHEMBL226	P30542	Adenosine A1 receptor	80.84%	95.93%
CHEMBL3820	P35557	Hexokinase type IV	80.12%	91.96%

Plants that contains it

• Berberis stolonifera

Cross-Links

• PubChem: 13895819
• LOTUS: LTS0138943
• wikiData: Q105286451