4-methoxy-6-[[4-[2-methoxy-5-[(4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)methyl]phenoxy]phenyl]methyl]-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline

Details

• Internal ID: 83e7730e-0320-4eac-a366-9b53d545410a
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 4-methoxy-6-[[4-[2-methoxy-5-[(4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)methyl]phenoxy]phenyl]methyl]-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
• SMILES (Canonical): CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC)OCO3
• SMILES (Isomeric): CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC)OCO3
• InChI: InChI=1S/C39H42N2O8/c1-40-14-12-26-28(19-34(43-4)38-36(26)45-21-47-38)30(40)16-23-6-9-25(10-7-23)49-33-18-24(8-11-32(33)42-3)17-31-29-20-35(44-5)39-37(46-22-48-39)27(29)13-15-41(31)2/h6-11,18-20,30-31H,12-17,21-22H2,1-5H3
• InChI Key: QCFHNGUCKUUHJI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂N₂O₈
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.29411630 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.51
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9245	92.45%
Caco-2	-	0.7047	70.47%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4131	41.31%
OATP2B1 inhibitior	-	0.5648	56.48%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9915	99.15%
P-glycoprotein inhibitior	+	0.9257	92.57%
P-glycoprotein substrate	-	0.5399	53.99%
CYP3A4 substrate	+	0.6643	66.43%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.6657	66.57%
CYP3A4 inhibition	-	0.6134	61.34%
CYP2C9 inhibition	-	0.8304	83.04%
CYP2C19 inhibition	-	0.6496	64.96%
CYP2D6 inhibition	-	0.5813	58.13%
CYP1A2 inhibition	-	0.8651	86.51%
CYP2C8 inhibition	+	0.6225	62.25%
CYP inhibitory promiscuity	-	0.5285	52.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5954	59.54%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9253	92.53%
Skin irritation	-	0.8147	81.47%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8971	89.71%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8808	88.08%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6240	62.40%
Acute Oral Toxicity (c)	III	0.7836	78.36%
Estrogen receptor binding	+	0.7706	77.06%
Androgen receptor binding	+	0.7453	74.53%
Thyroid receptor binding	+	0.5987	59.87%
Glucocorticoid receptor binding	+	0.7883	78.83%
Aromatase binding	+	0.5990	59.90%
PPAR gamma	+	0.6608	66.08%
Honey bee toxicity	-	0.7869	78.69%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9298	92.98%

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	98.74%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.91%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.76%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	94.19%	95.12%
CHEMBL4208	P20618	Proteasome component C5	93.37%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.84%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.58%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.40%	95.89%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	90.96%	90.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.13%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	89.56%	96.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.13%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.10%	96.77%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.96%	93.99%
CHEMBL2535	P11166	Glucose transporter	87.60%	98.75%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	86.90%	91.43%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.60%	95.78%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.54%	96.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.19%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.64%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.68%	93.40%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.61%	92.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.37%	90.24%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.95%	97.50%
CHEMBL3820	P35557	Hexokinase type IV	80.83%	91.96%

Plants that contains it

• Thalictrum atriplex

Cross-Links

• PubChem: 73008348
• LOTUS: LTS0245877
• wikiData: Q105218204