6-methoxy-2-methyl-1-[[4-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-ol

Details

• Internal ID: 316a2568-be35-449a-b38c-73c701066f55
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 6-methoxy-2-methyl-1-[[4-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-ol
• 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)O)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)O)OC)OC
• InChI: InChI=1S/C39H44N2O7/c1-40-14-12-23-17-32(43-3)31(42)20-26(23)29(40)16-22-8-10-25(11-9-22)48-37-28-19-30-35-24(13-15-41(30)2)18-33(44-4)38(46-6)36(35)27(28)21-34(45-5)39(37)47-7/h8-11,17-18,20-21,29-30,42H,12-16,19H2,1-7H3
• InChI Key: GZMWREWTPLOYPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₄N₂O₇
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.31485175 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.75
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8904	89.04%
Caco-2	-	0.7195	71.95%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6280	62.80%
OATP2B1 inhibitior	-	0.5612	56.12%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9962	99.62%
P-glycoprotein inhibitior	+	0.9164	91.64%
P-glycoprotein substrate	+	0.5324	53.24%
CYP3A4 substrate	+	0.7304	73.04%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.9701	97.01%
CYP2C19 inhibition	-	0.9648	96.48%
CYP2D6 inhibition	-	0.8366	83.66%
CYP1A2 inhibition	-	0.9026	90.26%
CYP2C8 inhibition	+	0.7899	78.99%
CYP inhibitory promiscuity	-	0.9534	95.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9294	92.94%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9154	91.54%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9005	90.05%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8444	84.44%
Acute Oral Toxicity (c)	III	0.8054	80.54%
Estrogen receptor binding	+	0.7910	79.10%
Androgen receptor binding	+	0.7443	74.43%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	+	0.8164	81.64%
Aromatase binding	+	0.7047	70.47%
PPAR gamma	+	0.7466	74.66%
Honey bee toxicity	-	0.7975	79.75%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.7939	79.39%

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	99.55%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	97.92%	95.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.47%	85.14%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	97.39%	91.79%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	96.05%	91.00%
CHEMBL261	P00915	Carbonic anhydrase I	96.00%	96.76%
CHEMBL5747	Q92793	CREB-binding protein	95.44%	95.12%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	95.33%	95.34%
CHEMBL2535	P11166	Glucose transporter	94.88%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.32%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.89%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.84%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.34%	99.17%
CHEMBL3438	Q05513	Protein kinase C zeta	92.83%	88.48%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.05%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.61%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.20%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.03%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.00%	86.33%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	88.81%	95.53%
CHEMBL4040	P28482	MAP kinase ERK2	88.69%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.46%	93.99%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.13%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.58%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.56%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	86.09%	91.49%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.31%	92.68%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.13%	94.05%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.98%	93.65%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.65%	96.25%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	83.51%	95.70%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.45%	90.95%
CHEMBL3820	P35557	Hexokinase type IV	83.29%	91.96%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.15%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.48%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.74%	95.17%

Plants that contains it

• Thalictrum cultratum
• Thalictrum faberi

Cross-Links

• PubChem: 13892252
• LOTUS: LTS0005772
• wikiData: Q104403078