2-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-(methoxymethyl)phenol

Details

• Internal ID: 1ed2d5d7-ed4d-449f-87e3-eb00179bed15
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 2-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-(methoxymethyl)phenol
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1)OC3=C(C=C4CCN(C(C4=C3)CC5=CC=C(C=C5)OC6=C(C=CC(=C6)COC)O)C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2C1)OC3=C(C=C4CCN([C@H](C4=C3)CC5=CC=C(C=C5)OC6=C(C=CC(=C6)COC)O)C)OC)OC)OC
• InChI: InChI=1S/C38H44N2O7/c1-39-15-13-27-20-36(44-5)38(45-6)37(30(27)22-39)47-35-21-29-26(19-34(35)43-4)14-16-40(2)31(29)17-24-7-10-28(11-8-24)46-33-18-25(23-42-3)9-12-32(33)41/h7-12,18-21,31,41H,13-17,22-23H2,1-6H3/t31-/m0/s1
• InChI Key: CNXCXCAFBUHFSD-HKBQPEDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄N₂O₇
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.31485175 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.91
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8875	88.75%
Caco-2	-	0.6648	66.48%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7325	73.25%
OATP2B1 inhibitior	-	0.5619	56.19%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9953	99.53%
P-glycoprotein inhibitior	+	0.9226	92.26%
P-glycoprotein substrate	+	0.6456	64.56%
CYP3A4 substrate	+	0.7234	72.34%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.7338	73.38%
CYP3A4 inhibition	-	0.8130	81.30%
CYP2C9 inhibition	-	0.9569	95.69%
CYP2C19 inhibition	-	0.9416	94.16%
CYP2D6 inhibition	-	0.8487	84.87%
CYP1A2 inhibition	-	0.9052	90.52%
CYP2C8 inhibition	+	0.8078	80.78%
CYP inhibitory promiscuity	-	0.9199	91.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9291	92.91%
Skin irritation	-	0.8018	80.18%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8634	86.34%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.7324	73.24%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8330	83.30%
Acute Oral Toxicity (c)	III	0.8158	81.58%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.7389	73.89%
Thyroid receptor binding	+	0.6037	60.37%
Glucocorticoid receptor binding	+	0.8151	81.51%
Aromatase binding	+	0.5937	59.37%
PPAR gamma	+	0.7090	70.90%
Honey bee toxicity	-	0.7784	77.84%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.7645	76.45%

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%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL2535	P11166	Glucose transporter	96.03%	98.75%
CHEMBL4208	P20618	Proteasome component C5	95.78%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.03%	99.17%
CHEMBL2056	P21728	Dopamine D1 receptor	94.74%	91.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.64%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	94.53%	96.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.43%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.30%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.37%	91.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.21%	93.99%
CHEMBL5747	Q92793	CREB-binding protein	90.52%	95.12%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.93%	91.79%
CHEMBL217	P14416	Dopamine D2 receptor	87.87%	95.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.01%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	86.41%	88.48%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.35%	92.68%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.16%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	84.51%	91.49%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.16%	90.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.96%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.42%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.40%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.13%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.80%	80.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.65%	95.53%
CHEMBL1808	P12821	Angiotensin-converting enzyme	80.85%	93.39%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.82%	95.34%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.81%	100.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.59%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.23%	95.78%

Plants that contains it

• Berberis brandisiana

Cross-Links

• PubChem: 162861977
• LOTUS: LTS0168017
• wikiData: Q104966403