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

Details

• Internal ID: 6755fbff-2db4-496e-87f5-771c3bdc6850
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)35(43-4)21-28(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-27-20-33(41)34(42-3)19-25(27)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3
• InChI Key: RMABHGZZUIKESI-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	+	0.6651	66.51%
Caco-2	-	0.7868	78.68%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6702	67.02%
OATP2B1 inhibitior	-	0.5615	56.15%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9637	96.37%
P-glycoprotein inhibitior	+	0.9068	90.68%
P-glycoprotein substrate	-	0.5391	53.91%
CYP3A4 substrate	+	0.6753	67.53%
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	+	0.6078	60.78%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6862	68.62%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9286	92.86%
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	+	0.8637	86.37%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.8324	83.24%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8510	85.10%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.7954	79.54%
Androgen receptor binding	+	0.7327	73.27%
Thyroid receptor binding	+	0.5818	58.18%
Glucocorticoid receptor binding	+	0.7174	71.74%
Aromatase binding	+	0.5414	54.14%
PPAR gamma	+	0.7013	70.13%
Honey bee toxicity	-	0.8393	83.93%
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	99.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.62%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.21%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.11%	85.14%
CHEMBL4208	P20618	Proteasome component C5	93.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.24%	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	88.57%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.00%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.31%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.98%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.98%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.07%	99.15%
CHEMBL5747	Q92793	CREB-binding protein	82.38%	95.12%
CHEMBL261	P00915	Carbonic anhydrase I	82.30%	96.76%
CHEMBL3820	P35557	Hexokinase type IV	81.93%	91.96%
CHEMBL3438	Q05513	Protein kinase C zeta	81.64%	88.48%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.51%	97.25%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.17%	90.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.12%	92.94%

Plants that contains it

• Berberis laurina

Cross-Links

• PubChem: 162906940
• LOTUS: LTS0238218
• wikiData: Q105240640