8-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Details

• Internal ID: 0f5dd539-4414-4f71-9da7-9f6170a05413
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 8-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• InChI: InChI=1S/C40H46N2O7/c1-41-15-13-24-18-32(43-3)33(44-4)21-27(24)30(41)17-23-9-11-26(12-10-23)49-38-29-20-31-36-25(14-16-42(31)2)19-34(45-5)39(47-7)37(36)28(29)22-35(46-6)40(38)48-8/h9-12,18-19,21-22,30-31H,13-17,20H2,1-8H3
• InChI Key: QFVABPQXILXPJL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆N₂O₇
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.33050181 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 7.05
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9391	93.91%
Caco-2	-	0.6870	68.70%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5812	58.12%
OATP2B1 inhibitior	-	0.6995	69.95%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9954	99.54%
P-glycoprotein inhibitior	+	0.9335	93.35%
P-glycoprotein substrate	-	0.5060	50.60%
CYP3A4 substrate	+	0.7335	73.35%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8198	81.98%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.9707	97.07%
CYP2C19 inhibition	-	0.9692	96.92%
CYP2D6 inhibition	-	0.8329	83.29%
CYP1A2 inhibition	-	0.9159	91.59%
CYP2C8 inhibition	+	0.7508	75.08%
CYP inhibitory promiscuity	-	0.9166	91.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6460	64.60%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9272	92.72%
Skin irritation	-	0.7906	79.06%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9282	92.82%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7769	77.69%
Acute Oral Toxicity (c)	III	0.8007	80.07%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.7677	76.77%
Thyroid receptor binding	+	0.5801	58.01%
Glucocorticoid receptor binding	+	0.8110	81.10%
Aromatase binding	+	0.6721	67.21%
PPAR gamma	+	0.7284	72.84%
Honey bee toxicity	-	0.7738	77.38%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8400	84.00%

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%
CHEMBL5747	Q92793	CREB-binding protein	98.02%	95.12%
CHEMBL217	P14416	Dopamine D2 receptor	96.26%	95.62%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL261	P00915	Carbonic anhydrase I	95.47%	96.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.14%	85.14%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	94.78%	95.34%
CHEMBL2535	P11166	Glucose transporter	94.76%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.63%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	94.36%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.59%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.39%	91.79%
CHEMBL4208	P20618	Proteasome component C5	91.82%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	91.35%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.27%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.89%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.72%	93.40%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	89.56%	95.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.57%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	88.35%	88.48%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.04%	91.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.50%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.32%	90.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.68%	95.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.11%	83.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.02%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.95%	92.62%
CHEMBL2337	P48067	Glycine transporter 1	85.13%	95.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.58%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.26%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.86%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.64%	91.11%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	83.56%	95.70%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.32%	82.38%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.50%	94.05%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.39%	96.25%
CHEMBL240	Q12809	HERG	82.30%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.15%	97.25%
CHEMBL5406	Q86X55	Histone-arginine methyltransferase CARM1	80.93%	94.33%

Plants that contains it

• Thalictrum cultratum
• Thalictrum faberi

Cross-Links

• PubChem: 13892251
• LOTUS: LTS0091691
• wikiData: Q104403081