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

Details

• Internal ID: b313c7b2-d205-456e-819b-991cb7b4b1ab
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 9-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol
• SMILES (Canonical): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• InChI: InChI=1S/C41H48N2O9/c1-42-12-10-22-16-31(45-3)33(47-5)19-26(22)28(42)15-24-18-32(46-4)35(49-7)21-30(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(44)41(51-9)40(50-8)38(37)27(23)20-34(36)48-6/h16-21,28-29,44H,10-15H2,1-9H3
• InChI Key: FNNBOIBKFDQUGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈N₂O₉
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33598111 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.77
• H-Bond Acceptor: 11
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8631	86.31%
Caco-2	-	0.7150	71.50%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6284	62.84%
OATP2B1 inhibitior	-	0.7030	70.30%
OATP1B1 inhibitior	+	0.8227	82.27%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9925	99.25%
P-glycoprotein inhibitior	+	0.9180	91.80%
P-glycoprotein substrate	-	0.8044	80.44%
CYP3A4 substrate	+	0.7152	71.52%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9282	92.82%
CYP2C9 inhibition	-	0.9469	94.69%
CYP2C19 inhibition	-	0.9615	96.15%
CYP2D6 inhibition	-	0.8228	82.28%
CYP1A2 inhibition	-	0.8649	86.49%
CYP2C8 inhibition	+	0.7090	70.90%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6851	68.51%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9237	92.37%
Skin irritation	-	0.7651	76.51%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8783	87.83%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6799	67.99%
skin sensitisation	-	0.9037	90.37%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8222	82.22%
Acute Oral Toxicity (c)	III	0.7430	74.30%
Estrogen receptor binding	+	0.7837	78.37%
Androgen receptor binding	+	0.6843	68.43%
Thyroid receptor binding	+	0.6088	60.88%
Glucocorticoid receptor binding	+	0.8225	82.25%
Aromatase binding	+	0.7077	70.77%
PPAR gamma	+	0.6818	68.18%
Honey bee toxicity	-	0.8138	81.38%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8396	83.96%

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	99.44%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.50%	91.79%
CHEMBL217	P14416	Dopamine D2 receptor	97.67%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	96.16%	91.00%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.92%	91.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.78%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.60%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.87%	95.17%
CHEMBL2535	P11166	Glucose transporter	90.86%	98.75%
CHEMBL5747	Q92793	CREB-binding protein	90.05%	95.12%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.04%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.50%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.22%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL3438	Q05513	Protein kinase C zeta	87.96%	88.48%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.53%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.86%	95.34%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.77%	89.50%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.23%	92.38%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.18%	94.05%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.68%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.46%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.95%	83.14%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.60%	90.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.12%	82.38%

Plants that contains it

• Thalictrum revolutum

Cross-Links

• PubChem: 73832276
• LOTUS: LTS0063070
• wikiData: Q104998380