3-[4-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde

Details

• Internal ID: 8e404b9e-6bd7-49bd-b5f7-84e0ffd09cd3
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 3-[4-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• InChI: InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-23-7-10-27(11-8-23)47-32-18-24(22-41)9-12-30(32)43-3/h7-12,18-22,29H,13-17H2,1-6H3
• InChI Key: CCLPJGYXMUPSKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₀N₂O₈
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.27846624 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9167	91.67%
Caco-2	-	0.6807	68.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7535	75.35%
OATP2B1 inhibitior	-	0.7023	70.23%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9974	99.74%
P-glycoprotein inhibitior	+	0.9515	95.15%
P-glycoprotein substrate	+	0.5809	58.09%
CYP3A4 substrate	+	0.7162	71.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4266	42.66%
CYP3A4 inhibition	-	0.7859	78.59%
CYP2C9 inhibition	-	0.9680	96.80%
CYP2C19 inhibition	-	0.9195	91.95%
CYP2D6 inhibition	-	0.9869	98.69%
CYP1A2 inhibition	-	0.8946	89.46%
CYP2C8 inhibition	+	0.6797	67.97%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6346	63.46%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9277	92.77%
Skin irritation	-	0.8167	81.67%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8802	88.02%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9224	92.24%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8315	83.15%
Acute Oral Toxicity (c)	III	0.8131	81.31%
Estrogen receptor binding	+	0.8221	82.21%
Androgen receptor binding	+	0.7085	70.85%
Thyroid receptor binding	+	0.6029	60.29%
Glucocorticoid receptor binding	+	0.8690	86.90%
Aromatase binding	+	0.6100	61.00%
PPAR gamma	+	0.7065	70.65%
Honey bee toxicity	-	0.7234	72.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8865	88.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.78%	91.49%
CHEMBL4208	P20618	Proteasome component C5	95.30%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.66%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.01%	93.40%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	92.43%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.08%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.03%	99.17%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	90.31%	90.95%
CHEMBL2535	P11166	Glucose transporter	89.94%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	88.03%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.35%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.58%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.39%	95.53%
CHEMBL261	P00915	Carbonic anhydrase I	86.27%	96.76%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.58%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.24%	91.03%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.37%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.04%	93.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.20%	91.43%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.10%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.02%	92.62%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.46%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.28%	96.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.10%	95.34%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.03%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.51%	96.67%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.39%	92.38%

Plants that contains it

• Gyrocarpus americanus

Cross-Links

• PubChem: 13994700
• LOTUS: LTS0209499
• wikiData: Q104953463