4-[5-[[(1S)-6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde

Details

• Internal ID: 7d5d27df-8ce8-4094-b60c-a6291c4549d6
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 4-[5-[[(1S)-6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C=O)OC5=C(C=C6C(=C5)CCN(C6=O)C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C=O)OC5=C(C=C6C(=C5)CCN(C6=O)C)OC)OC)OC
• InChI: InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-19-25-13-16-40(2)38(42)28(25)21-31(33)44-4)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3/t29-/m0/s1
• InChI Key: BMVOQTPJOGEVSX-LJAQVGFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₀N₂O₈
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.27846624 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9167	91.67%
Caco-2	-	0.5929	59.29%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7535	75.35%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9964	99.64%
P-glycoprotein inhibitior	+	0.9544	95.44%
P-glycoprotein substrate	+	0.5924	59.24%
CYP3A4 substrate	+	0.7129	71.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4266	42.66%
CYP3A4 inhibition	-	0.7859	78.59%
CYP2C9 inhibition	-	0.9680	96.80%
CYP2C19 inhibition	-	0.9195	91.95%
CYP2D6 inhibition	-	0.9869	98.69%
CYP1A2 inhibition	-	0.8946	89.46%
CYP2C8 inhibition	+	0.6931	69.31%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6346	63.46%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9292	92.92%
Skin irritation	-	0.8167	81.67%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9070	90.70%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9224	92.24%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8370	83.70%
Acute Oral Toxicity (c)	III	0.8131	81.31%
Estrogen receptor binding	+	0.8195	81.95%
Androgen receptor binding	+	0.7060	70.60%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.8957	89.57%
Aromatase binding	+	0.6415	64.15%
PPAR gamma	+	0.7087	70.87%
Honey bee toxicity	-	0.7275	72.75%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8865	88.65%

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	98.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.52%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.24%	93.40%
CHEMBL4208	P20618	Proteasome component C5	94.82%	90.00%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.92%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	93.85%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.08%	99.17%
CHEMBL2535	P11166	Glucose transporter	91.44%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.89%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	90.64%	95.12%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	90.08%	90.95%
CHEMBL4040	P28482	MAP kinase ERK2	89.14%	83.82%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	88.79%	96.69%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.64%	97.31%
CHEMBL261	P00915	Carbonic anhydrase I	87.41%	96.76%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.91%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.78%	95.53%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.12%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.07%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.47%	93.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.87%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	83.76%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.74%	97.09%
CHEMBL2056	P21728	Dopamine D1 receptor	83.54%	91.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	83.53%	91.43%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.47%	97.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.45%	80.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.25%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.24%	93.99%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.19%	91.07%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.94%	95.34%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.56%	92.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.44%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.44%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.36%	97.25%

Plants that contains it

• Thalictrum revolutum

Cross-Links

• PubChem: 102401953
• LOTUS: LTS0159092
• wikiData: Q104249799