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

Details

• Internal ID: db30b6fe-04cf-4054-8ef0-467ac3dbac2f
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 8-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,9-diol
• SMILES (Canonical): CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)O)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)O)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC
• InChI: InChI=1S/C39H44N2O8/c1-40-14-12-22-17-30(44-3)31(45-4)19-25(22)28(40)16-21-8-10-23(11-9-21)49-37-27-18-29-33-24(13-15-41(29)2)35(42)39(48-7)38(47-6)34(33)26(27)20-32(46-5)36(37)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3
• InChI Key: MNKMMHRKOKPHFM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₄N₂O₈
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.30976637 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7714	77.14%
Caco-2	-	0.7586	75.86%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5855	58.55%
OATP2B1 inhibitior	-	0.5604	56.04%
OATP1B1 inhibitior	+	0.8519	85.19%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9913	99.13%
P-glycoprotein inhibitior	+	0.8875	88.75%
P-glycoprotein substrate	+	0.6135	61.35%
CYP3A4 substrate	+	0.7478	74.78%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9404	94.04%
CYP2C9 inhibition	-	0.9396	93.96%
CYP2C19 inhibition	-	0.9462	94.62%
CYP2D6 inhibition	-	0.7933	79.33%
CYP1A2 inhibition	-	0.8439	84.39%
CYP2C8 inhibition	+	0.8105	81.05%
CYP inhibitory promiscuity	-	0.9645	96.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8443	84.43%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9026	90.26%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9133	91.33%
Acute Oral Toxicity (c)	III	0.7043	70.43%
Estrogen receptor binding	+	0.8129	81.29%
Androgen receptor binding	+	0.7316	73.16%
Thyroid receptor binding	+	0.5687	56.87%
Glucocorticoid receptor binding	+	0.8064	80.64%
Aromatase binding	+	0.7137	71.37%
PPAR gamma	+	0.7068	70.68%
Honey bee toxicity	-	0.7949	79.49%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8482	84.82%

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	99.49%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.28%	91.79%
CHEMBL217	P14416	Dopamine D2 receptor	97.95%	95.62%
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	96.82%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	96.45%	95.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.85%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	95.67%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.53%	90.00%
CHEMBL2535	P11166	Glucose transporter	94.96%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.86%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	94.84%	95.34%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.67%	92.68%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.44%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.68%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.00%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	90.57%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.91%	94.00%
CHEMBL3474	P14555	Phospholipase A2 group IIA	89.36%	94.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.48%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.99%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.96%	95.53%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.72%	83.14%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.83%	97.53%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.83%	95.17%
CHEMBL3438	Q05513	Protein kinase C zeta	85.28%	88.48%
CHEMBL261	P00915	Carbonic anhydrase I	84.99%	96.76%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.93%	90.95%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	84.68%	95.70%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.23%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.75%	82.38%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.74%	95.52%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.60%	93.40%

Plants that contains it

• Thalictrum faberi

Cross-Links

• PubChem: 56662623
• LOTUS: LTS0222042
• wikiData: Q105168423