4-hydroxy-3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]benzaldehyde

Details

• Internal ID: 600de11d-5064-433e-80fd-81c8fb603531
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 4-hydroxy-3-[4-[[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]benzaldehyde
• InChI: InChI=1S/C36H38N2O7/c1-37-13-11-25-18-34(43-4)35(41)36(28(25)20-37)45-33-19-27-24(17-32(33)42-3)12-14-38(2)29(27)15-22-5-8-26(9-6-22)44-31-16-23(21-39)7-10-30(31)40/h5-10,16-19,21,29,40-41H,11-15,20H2,1-4H3/t29-/m0/s1
• InChI Key: WDODEBGCNMGJJN-LJAQVGFWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₂O₇
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.26790156 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.27
• H-Bond Acceptor: 9
• 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	+	0.6453	64.53%
Caco-2	-	0.7328	73.28%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7734	77.34%
OATP2B1 inhibitior	-	0.5651	56.51%
OATP1B1 inhibitior	+	0.8610	86.10%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9887	98.87%
P-glycoprotein inhibitior	+	0.9201	92.01%
P-glycoprotein substrate	+	0.6110	61.10%
CYP3A4 substrate	+	0.7215	72.15%
CYP2C9 substrate	+	0.5853	58.53%
CYP2D6 substrate	+	0.6158	61.58%
CYP3A4 inhibition	-	0.9383	93.83%
CYP2C9 inhibition	-	0.9574	95.74%
CYP2C19 inhibition	-	0.9566	95.66%
CYP2D6 inhibition	-	0.8819	88.19%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	+	0.7609	76.09%
CYP inhibitory promiscuity	-	0.9487	94.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6419	64.19%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9273	92.73%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8995	89.95%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9050	90.50%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9046	90.46%
Acute Oral Toxicity (c)	III	0.7555	75.55%
Estrogen receptor binding	+	0.8408	84.08%
Androgen receptor binding	+	0.6984	69.84%
Thyroid receptor binding	+	0.5952	59.52%
Glucocorticoid receptor binding	+	0.8358	83.58%
Aromatase binding	+	0.5724	57.24%
PPAR gamma	+	0.6958	69.58%
Honey bee toxicity	-	0.7619	76.19%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8664	86.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.35%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.50%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.36%	85.14%
CHEMBL4208	P20618	Proteasome component C5	95.49%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.44%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	94.35%	91.00%
CHEMBL2535	P11166	Glucose transporter	93.81%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.70%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.55%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.20%	93.40%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.78%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.71%	80.78%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.85%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.97%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.63%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.09%	99.15%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.21%	90.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.76%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	82.16%	95.62%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.59%	98.11%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.36%	95.53%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.79%	91.07%

Plants that contains it

• Berberis lycium

Cross-Links

• PubChem: 102148948
• LOTUS: LTS0116871
• wikiData: Q105302564