5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol

Details

• Internal ID: 21ffa491-8ee7-41f6-bbad-a3c80b98f015
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
• InChI: InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-12-9-25(19-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3
• InChI Key: XARHOZCQSBWPOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄N₂O₆
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.31993713 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7894	78.94%
Caco-2	-	0.7159	71.59%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6918	69.18%
OATP2B1 inhibitior	+	0.5783	57.83%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9897	98.97%
P-glycoprotein inhibitior	+	0.9331	93.31%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6895	68.95%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9208	92.08%
CYP2C9 inhibition	-	0.9549	95.49%
CYP2C19 inhibition	-	0.9561	95.61%
CYP2D6 inhibition	-	0.7220	72.20%
CYP1A2 inhibition	-	0.8062	80.62%
CYP2C8 inhibition	+	0.6068	60.68%
CYP inhibitory promiscuity	-	0.9299	92.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6956	69.56%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9332	93.32%
Skin irritation	-	0.7633	76.33%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8800	88.00%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.8199	81.99%
skin sensitisation	-	0.9054	90.54%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8624	86.24%
Acute Oral Toxicity (c)	III	0.7789	77.89%
Estrogen receptor binding	+	0.8231	82.31%
Androgen receptor binding	+	0.7267	72.67%
Thyroid receptor binding	+	0.6054	60.54%
Glucocorticoid receptor binding	+	0.8023	80.23%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.7289	72.89%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8354	83.54%

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	99.29%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.02%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.31%	93.99%
CHEMBL4208	P20618	Proteasome component C5	94.57%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.24%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.20%	95.89%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL261	P00915	Carbonic anhydrase I	92.80%	96.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.11%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.23%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.50%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.01%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.70%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	87.67%	91.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.59%	90.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.57%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	86.97%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.72%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.55%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.40%	91.11%
CHEMBL205	P00918	Carbonic anhydrase II	85.15%	98.44%
CHEMBL1951	P21397	Monoamine oxidase A	85.02%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.46%	91.07%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 163045620
• LOTUS: LTS0075222
• wikiData: Q105324077