1-[[4,5-dimethoxy-2-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Details

• Internal ID: 51cda1dd-13cb-4cdd-8087-bd2d84359342
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 1-[[4,5-dimethoxy-2-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)OC
• InChI: InChI=1S/C40H46N2O8/c1-41-13-11-22-17-32(45-4)29(43)20-26(22)27(41)16-25-19-33(46-5)34(47-6)21-31(25)50-40-35(48-7)18-24-12-14-42(2)28-15-23-9-10-30(44-3)39(49-8)37(23)38(40)36(24)28/h9-10,17-21,27-28,43H,11-16H2,1-8H3
• InChI Key: UIXXHKFZZFPZMM-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	-	0.5934	59.34%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6280	62.80%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9970	99.70%
P-glycoprotein inhibitior	+	0.9128	91.28%
P-glycoprotein substrate	-	0.6648	66.48%
CYP3A4 substrate	+	0.6989	69.89%
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	+	0.6957	69.57%
CYP inhibitory promiscuity	-	0.9534	95.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9273	92.73%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8629	86.29%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.7350	73.50%
skin sensitisation	-	0.9005	90.05%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8219	82.19%
Acute Oral Toxicity (c)	III	0.8054	80.54%
Estrogen receptor binding	+	0.7643	76.43%
Androgen receptor binding	+	0.7439	74.39%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	+	0.8349	83.49%
Aromatase binding	+	0.6692	66.92%
PPAR gamma	+	0.6658	66.58%
Honey bee toxicity	-	0.8263	82.63%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
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	99.46%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	98.34%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	98.18%	93.99%
CHEMBL261	P00915	Carbonic anhydrase I	98.07%	96.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.96%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	94.96%	91.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.79%	89.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.63%	91.79%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.39%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.61%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.44%	92.62%
CHEMBL3438	Q05513	Protein kinase C zeta	88.32%	88.48%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.02%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.97%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.54%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.93%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.32%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.88%	92.94%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.36%	96.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.26%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.82%	89.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.25%	95.78%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.05%	95.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.87%	93.40%

Plants that contains it

• Thalictrum urbaini

Cross-Links

• PubChem: 85245951
• LOTUS: LTS0138645
• wikiData: Q105273706