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

Details

• Internal ID: 8b79f148-1311-4105-85f9-cef8c28d5823
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 7-methoxy-2-methyl-1-[[4-[(1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl)oxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES (Canonical): CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)O)OC
• SMILES (Isomeric): CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)O)OC
• InChI: InChI=1S/C40H46N2O8/c1-41-15-13-23-18-31(43)32(44-3)20-26(23)29(41)17-22-9-11-24(12-10-22)50-37-28-19-30-34-25(14-16-42(30)2)36(46-5)40(49-8)39(48-7)35(34)27(28)21-33(45-4)38(37)47-6/h9-12,18,20-21,29-30,43H,13-17,19H2,1-8H3
• InChI Key: PBTNCWJDTMEHKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆N₂O₈
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.32541643 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7292	72.92%
Caco-2	-	0.7380	73.80%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6177	61.77%
OATP2B1 inhibitior	-	0.5595	55.95%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9891	98.91%
P-glycoprotein inhibitior	+	0.8970	89.70%
P-glycoprotein substrate	+	0.5722	57.22%
CYP3A4 substrate	+	0.7370	73.70%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9308	93.08%
CYP2C9 inhibition	-	0.9688	96.88%
CYP2C19 inhibition	-	0.9595	95.95%
CYP2D6 inhibition	-	0.8891	88.91%
CYP1A2 inhibition	-	0.8798	87.98%
CYP2C8 inhibition	+	0.8122	81.22%
CYP inhibitory promiscuity	-	0.9467	94.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6714	67.14%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8765	87.65%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9011	90.11%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8697	86.97%
Acute Oral Toxicity (c)	III	0.7649	76.49%
Estrogen receptor binding	+	0.7762	77.62%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	+	0.6136	61.36%
Glucocorticoid receptor binding	+	0.8201	82.01%
Aromatase binding	+	0.6756	67.56%
PPAR gamma	+	0.7472	74.72%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8352	83.52%

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	99.60%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	98.17%	95.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	97.71%	91.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.95%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.90%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	96.68%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	96.44%	95.12%
CHEMBL2056	P21728	Dopamine D1 receptor	96.08%	91.00%
CHEMBL4208	P20618	Proteasome component C5	95.53%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	95.19%	95.34%
CHEMBL261	P00915	Carbonic anhydrase I	94.15%	96.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.80%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.26%	99.17%
CHEMBL2535	P11166	Glucose transporter	93.13%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.65%	91.03%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	90.75%	95.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL240	Q12809	HERG	89.91%	89.76%
CHEMBL3438	Q05513	Protein kinase C zeta	89.54%	88.48%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.44%	92.68%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.98%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL3474	P14555	Phospholipase A2 group IIA	86.94%	94.05%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.86%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.23%	92.62%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	85.80%	95.70%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.59%	90.95%
CHEMBL4040	P28482	MAP kinase ERK2	84.56%	83.82%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.34%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.13%	82.38%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.67%	93.99%
CHEMBL3820	P35557	Hexokinase type IV	82.49%	91.96%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.42%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.11%	95.17%
CHEMBL205	P00918	Carbonic anhydrase II	82.08%	98.44%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.83%	93.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.61%	97.25%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.32%	96.25%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.27%	94.00%

Plants that contains it

• Thalictrum cultratum
• Thalictrum faberi
• Thalictrum javanicum

Cross-Links

• PubChem: 13892256
• LOTUS: LTS0236503
• wikiData: Q104403080