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

Details

• Internal ID: f47141de-35a2-435b-96e1-da625296c25c
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 3-[4-[[(1S)-7-(7-hydroxy-6-methoxy-2-methylisoquinolin-2-ium-8-yl)oxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C6C=[N+](C=CC6=CC(=C5O)OC)C)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C6C=[N+](C=CC6=CC(=C5O)OC)C)OC
• InChI: InChI=1S/C37H36N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-22,30H,13,15-16H2,1-5H3/p+1/t30-/m0/s1
• InChI Key: BZFIIHVFUNPNLV-PMERELPUSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₇N₂O₇+
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.26007652 g/mol
• Topological Polar Surface Area (TPSA): 90.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.56
• H-Bond Acceptor: 8
• 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	+	0.5485	54.85%
Caco-2	-	0.7599	75.99%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7599	75.99%
OATP2B1 inhibitior	+	0.5738	57.38%
OATP1B1 inhibitior	+	0.8491	84.91%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9921	99.21%
P-glycoprotein inhibitior	+	0.9357	93.57%
P-glycoprotein substrate	+	0.7054	70.54%
CYP3A4 substrate	+	0.7305	73.05%
CYP2C9 substrate	-	0.6110	61.10%
CYP2D6 substrate	+	0.4042	40.42%
CYP3A4 inhibition	-	0.9351	93.51%
CYP2C9 inhibition	-	0.9630	96.30%
CYP2C19 inhibition	-	0.9579	95.79%
CYP2D6 inhibition	-	0.7930	79.30%
CYP1A2 inhibition	-	0.8779	87.79%
CYP2C8 inhibition	+	0.8284	82.84%
CYP inhibitory promiscuity	-	0.9101	91.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9290	92.90%
Skin irritation	-	0.7981	79.81%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8709	87.09%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8989	89.89%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9240	92.40%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.8593	85.93%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	+	0.7072	70.72%
Glucocorticoid receptor binding	+	0.8721	87.21%
Aromatase binding	+	0.6183	61.83%
PPAR gamma	+	0.7715	77.15%
Honey bee toxicity	-	0.7614	76.14%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8154	81.54%

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	99.69%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	97.67%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.58%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.86%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.75%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.46%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.36%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.12%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.23%	80.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.64%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	87.07%	91.00%
CHEMBL4208	P20618	Proteasome component C5	86.84%	90.00%
CHEMBL5747	Q92793	CREB-binding protein	86.80%	95.12%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.76%	92.62%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.75%	90.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.30%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.95%	96.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.73%	92.38%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.70%	96.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.18%	91.03%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.91%	95.52%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.29%	93.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.48%	97.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.15%	89.62%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.04%	94.05%
CHEMBL217	P14416	Dopamine D2 receptor	80.98%	95.62%

Plants that contains it

• Anaxagorea luzonensis
• Argyreia nervosa
• Bupleurum scorzonerifolium
• Carapichea ipecacuanha
• Croton regelianus
• Elettaria cardamomum
• Erythrina chiriquensis
• Lathyrus aphaca
• Melianthus major
• Orobanche arenaria
• Phoradendron reichenbachianum
• Stephania tetrandra

Cross-Links

• PubChem: 10675588
• NPASS: NPC43860