8-[5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol

Details

• Internal ID: 50aecb30-7fa4-4ef2-b7cb-af62f4f72589
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 8-[5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O)OC)OC
• InChI: InChI=1S/C39H44N2O8/c1-40-12-10-22-16-31(45-4)28(42)19-24(22)26(40)14-21-8-9-29(44-3)32(15-21)49-30-20-33(46-5)38(43)36-25(30)18-27-35-23(11-13-41(27)2)17-34(47-6)39(48-7)37(35)36/h8-9,15-17,19-20,26-27,42-43H,10-14,18H2,1-7H3
• InChI Key: IIDHWQHQMMLAFC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₄N₂O₈
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.30976637 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6742	67.42%
Caco-2	-	0.7095	70.95%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6081	60.81%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9903	99.03%
P-glycoprotein inhibitior	+	0.8955	89.55%
P-glycoprotein substrate	+	0.5240	52.40%
CYP3A4 substrate	+	0.7191	71.91%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9536	95.36%
CYP2C9 inhibition	-	0.9588	95.88%
CYP2C19 inhibition	-	0.9543	95.43%
CYP2D6 inhibition	-	0.8413	84.13%
CYP1A2 inhibition	-	0.8331	83.31%
CYP2C8 inhibition	+	0.7860	78.60%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9180	91.80%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8541	85.41%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9010	90.10%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9625	96.25%
Acute Oral Toxicity (c)	III	0.7431	74.31%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	+	0.8248	82.48%
Aromatase binding	+	0.6986	69.86%
PPAR gamma	+	0.7135	71.35%
Honey bee toxicity	-	0.7952	79.52%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8288	82.88%

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	99.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.26%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	98.30%	95.62%
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.07%	93.99%
CHEMBL261	P00915	Carbonic anhydrase I	94.88%	96.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	94.13%	91.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	94.01%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.77%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.32%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.30%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.59%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.40%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.18%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.77%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.52%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	86.61%	95.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.88%	92.62%
CHEMBL3438	Q05513	Protein kinase C zeta	85.07%	88.48%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.80%	91.03%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.34%	95.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.79%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.27%	90.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.72%	92.68%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.33%	94.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.20%	92.94%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.94%	89.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.79%	90.95%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.34%	97.50%

Plants that contains it

• Thalictrum urbaini

Cross-Links

• PubChem: 73804840
• LOTUS: LTS0030712
• wikiData: Q105113418