(1S)-7-[2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

Details

• Internal ID: 50f08640-1df6-443f-84be-8b918e9eeed3
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1S)-7-[2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3OC4=C(C(=C5CCN(C(C5=C4)CC6=CC(=C(C=C6)OC)OC)C)OC)OC)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3OC4=C(C(=C5CCN([C@H](C5=C4)CC6=CC(=C(C=C6)OC)OC)C)OC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C42H52N2O9/c1-43-15-13-26-20-36(47-5)38(49-7)22-29(26)32(43)19-27-21-37(48-6)39(50-8)24-34(27)53-40-23-30-28(41(51-9)42(40)52-10)14-16-44(2)31(30)17-25-11-12-33(45-3)35(18-25)46-4/h11-12,18,20-24,31-32H,13-17,19H2,1-10H3/t31-,32+/m0/s1
• InChI Key: LVHZGOYYBUZOMS-AJQTZOPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₂O₉
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.36728124 g/mol
• Topological Polar Surface Area (TPSA): 89.60 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 7.09
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9128	91.28%
Caco-2	-	0.6885	68.85%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5564	55.64%
OATP2B1 inhibitior	-	0.5631	56.31%
OATP1B1 inhibitior	+	0.8977	89.77%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9959	99.59%
P-glycoprotein inhibitior	+	0.9245	92.45%
P-glycoprotein substrate	+	0.5442	54.42%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8198	81.98%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.9775	97.75%
CYP2C19 inhibition	-	0.9685	96.85%
CYP2D6 inhibition	-	0.8439	84.39%
CYP1A2 inhibition	-	0.9220	92.20%
CYP2C8 inhibition	+	0.6296	62.96%
CYP inhibitory promiscuity	-	0.9188	91.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9214	92.14%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9387	93.87%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.6475	64.75%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8211	82.11%
Acute Oral Toxicity (c)	III	0.7763	77.63%
Estrogen receptor binding	+	0.7729	77.29%
Androgen receptor binding	+	0.7070	70.70%
Thyroid receptor binding	+	0.6053	60.53%
Glucocorticoid receptor binding	+	0.8421	84.21%
Aromatase binding	+	0.6606	66.06%
PPAR gamma	+	0.7152	71.52%
Honey bee toxicity	-	0.7867	78.67%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8538	85.38%

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	99.21%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.97%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	94.37%	95.12%
CHEMBL261	P00915	Carbonic anhydrase I	94.19%	96.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.02%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.33%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.98%	95.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.65%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.57%	97.25%
CHEMBL2535	P11166	Glucose transporter	89.23%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.35%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.87%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.37%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	85.68%	91.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.67%	90.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.63%	93.40%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	85.28%	91.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.56%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.45%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.03%	89.50%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.25%	94.05%

Plants that contains it

• Isopyrum thalictroides

Cross-Links

• PubChem: 162860215
• LOTUS: LTS0054965
• wikiData: Q105157860