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

Details

• Internal ID: e4c2081a-33e1-4e0b-bc8d-33e83c244c07
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-3-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)O)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)O)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• InChI: InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(44-3)32(45-4)20-26(22)28(41)15-24-9-10-30(43)39(48-7)38(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(47-6)40(49-8)37(36)27(25)21-33(34)46-5/h9-10,17-21,28-29,43H,11-16H2,1-8H3
• InChI Key: ZRYCTXFITXEGQD-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	+	0.8904	89.04%
Caco-2	-	0.6903	69.03%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6280	62.80%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9871	98.71%
P-glycoprotein inhibitior	+	0.9238	92.38%
P-glycoprotein substrate	-	0.7346	73.46%
CYP3A4 substrate	+	0.7099	70.99%
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	+	0.7101	71.01%
CYP inhibitory promiscuity	-	0.9534	95.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9250	92.50%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8759	87.59%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.7949	79.49%
skin sensitisation	-	0.9005	90.05%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7571	75.71%
Acute Oral Toxicity (c)	III	0.8054	80.54%
Estrogen receptor binding	+	0.8177	81.77%
Androgen receptor binding	+	0.7509	75.09%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	+	0.8172	81.72%
Aromatase binding	+	0.6673	66.73%
PPAR gamma	+	0.7091	70.91%
Honey bee toxicity	-	0.8140	81.40%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
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	99.32%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.88%	91.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.44%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	97.11%	95.62%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.03%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	94.02%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.22%	93.99%
CHEMBL2535	P11166	Glucose transporter	91.37%	98.75%
CHEMBL4208	P20618	Proteasome component C5	90.70%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.24%	91.03%
CHEMBL3438	Q05513	Protein kinase C zeta	87.98%	88.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.87%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	87.82%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.81%	92.62%
CHEMBL5747	Q92793	CREB-binding protein	85.87%	95.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.46%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.12%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.05%	94.00%
CHEMBL261	P00915	Carbonic anhydrase I	83.09%	96.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.94%	93.40%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.43%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%

Plants that contains it

• Thalictrum revolutum

Cross-Links

• PubChem: 162910877
• LOTUS: LTS0061391
• wikiData: Q105382331