1-[[3-[5-[(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

Details

• Internal ID: dc9ffa89-422f-4ae6-b4b5-6627be429e4c
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 1-[[3-[5-[(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(=CC=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C1CC3=CC(=CC=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC
• InChI: InChI=1S/C37H42N2O6/c1-38-13-11-25-19-35(43-4)32(40)21-28(25)30(38)16-23-7-6-8-27(15-23)45-37-18-24(9-10-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)12-14-39(31)2/h6-10,15,18-22,30-31,40-41H,11-14,16-17H2,1-5H3
• InChI Key: SZAFDNNRLSCVBC-UHFFFAOYSA-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	+	0.8101	81.01%
Caco-2	-	0.7332	73.32%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6465	64.65%
OATP2B1 inhibitior	+	0.5758	57.58%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9926	99.26%
P-glycoprotein inhibitior	+	0.9228	92.28%
P-glycoprotein substrate	+	0.6202	62.02%
CYP3A4 substrate	+	0.6939	69.39%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9091	90.91%
CYP2C9 inhibition	-	0.9592	95.92%
CYP2C19 inhibition	-	0.9288	92.88%
CYP2D6 inhibition	-	0.6302	63.02%
CYP1A2 inhibition	-	0.8223	82.23%
CYP2C8 inhibition	+	0.6590	65.90%
CYP inhibitory promiscuity	-	0.9232	92.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9257	92.57%
Skin irritation	-	0.7795	77.95%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9313	93.13%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9025	90.25%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8511	85.11%
Acute Oral Toxicity (c)	III	0.7554	75.54%
Estrogen receptor binding	+	0.8404	84.04%
Androgen receptor binding	+	0.7161	71.61%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	+	0.8139	81.39%
Aromatase binding	+	0.5344	53.44%
PPAR gamma	+	0.7234	72.34%
Honey bee toxicity	-	0.8477	84.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8222	82.22%

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%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.38%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.95%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.36%	93.99%
CHEMBL2535	P11166	Glucose transporter	94.25%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.26%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.21%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.55%	94.00%
CHEMBL261	P00915	Carbonic anhydrase I	89.98%	96.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.62%	99.18%
CHEMBL2056	P21728	Dopamine D1 receptor	88.60%	91.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.80%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	85.66%	100.00%
CHEMBL4208	P20618	Proteasome component C5	85.63%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.62%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.30%	91.11%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.10%	94.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.65%	92.62%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.99%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.79%	85.83%
CHEMBL3820	P35557	Hexokinase type IV	80.35%	91.96%

Plants that contains it

• Hypserpa nitida

Cross-Links

• PubChem: 163020874
• LOTUS: LTS0272790
• wikiData: Q105263916