methyl 4-[3-[[(1S)-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]-2,6-dimethoxyphenoxy]benzoate

Details

• Internal ID: 88d23eb2-dc41-466f-9265-d2bc6a08618d
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: methyl 4-[3-[[(1S)-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]-2,6-dimethoxyphenoxy]benzoate
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1CC3=C(C(=C(C=C3)OC)OC4=CC=C(C=C4)C(=O)OC)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2[C@@H]1CC3=C(C(=C(C=C3)OC)OC4=CC=C(C=C4)C(=O)OC)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• InChI: InChI=1S/C40H44N2O10/c1-41-17-16-25-21-33(47-5)36(49-7)38(52-32-22-28-24(20-31(32)46-4)15-18-42(2)39(28)43)34(25)29(41)19-26-11-14-30(45-3)37(35(26)48-6)51-27-12-9-23(10-13-27)40(44)50-8/h9-14,20-22,29H,15-19H2,1-8H3/t29-/m0/s1
• InChI Key: RORFESPGBUIBMY-LJAQVGFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄N₂O₁₀
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.29959560 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.50
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7456	74.56%
Caco-2	-	0.6954	69.54%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7124	71.24%
OATP2B1 inhibitior	-	0.7005	70.05%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9125	91.25%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9949	99.49%
P-glycoprotein inhibitior	+	0.9330	93.30%
P-glycoprotein substrate	+	0.6028	60.28%
CYP3A4 substrate	+	0.7088	70.88%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.4190	41.90%
CYP3A4 inhibition	-	0.8790	87.90%
CYP2C9 inhibition	-	0.9472	94.72%
CYP2C19 inhibition	-	0.8298	82.98%
CYP2D6 inhibition	-	0.9780	97.80%
CYP1A2 inhibition	-	0.8340	83.40%
CYP2C8 inhibition	+	0.7452	74.52%
CYP inhibitory promiscuity	-	0.8940	89.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9246	92.46%
Skin irritation	-	0.8207	82.07%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8446	84.46%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7323	73.23%
skin sensitisation	-	0.9188	91.88%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7214	72.14%
Acute Oral Toxicity (c)	III	0.7941	79.41%
Estrogen receptor binding	+	0.7908	79.08%
Androgen receptor binding	+	0.7473	74.73%
Thyroid receptor binding	+	0.5945	59.45%
Glucocorticoid receptor binding	+	0.8594	85.94%
Aromatase binding	+	0.6773	67.73%
PPAR gamma	+	0.7117	71.17%
Honey bee toxicity	-	0.8045	80.45%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9412	94.12%

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	98.14%	96.09%
CHEMBL4208	P20618	Proteasome component C5	98.11%	90.00%
CHEMBL261	P00915	Carbonic anhydrase I	95.58%	96.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.56%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL2535	P11166	Glucose transporter	94.24%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.76%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.91%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.71%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.59%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.86%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.57%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.25%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	87.75%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.57%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	85.04%	91.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.50%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.63%	91.19%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.44%	90.95%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.69%	85.83%
CHEMBL2056	P21728	Dopamine D1 receptor	82.68%	91.00%
CHEMBL202	P00374	Dihydrofolate reductase	82.27%	89.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.47%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.36%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	80.19%	90.17%

Plants that contains it

• Berberis microphylla

Cross-Links

• PubChem: 102082197
• LOTUS: LTS0155057
• wikiData: Q105242422