(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[6-[[2,3-dimethoxy-4-[[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]methyl]-1,3-benzodioxol-5-yl]acetaldehyde

Details

• Internal ID: dbabe48c-75b4-4499-9dd3-78411de31a68
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[6-[[2,3-dimethoxy-4-[[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]methyl]-1,3-benzodioxol-5-yl]acetaldehyde
• SMILES (Canonical): CN1CCC2=C(C(=C(C=C2C1CC3=C(C(=C(C=C3)CC4=CC5=C(C=C4C(=C6C7=CC(=C(C=C7CCN6)OC)OC)C=O)OCO5)OC)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C(C(=C(C=C2[C@H]1CC3=C(C(=C(C=C3)CC4=CC5=C(C=C4/C(=C/6\C7=CC(=C(C=C7CCN6)OC)OC)/C=O)OCO5)OC)OC)OC)OC)OC
• InChI: InChI=1S/C43H48N2O10/c1-45-14-12-28-31(21-38(49-4)43(53-8)42(28)52-7)33(45)16-26-10-9-25(40(50-5)41(26)51-6)15-27-18-36-37(55-23-54-36)19-29(27)32(22-46)39-30-20-35(48-3)34(47-2)17-24(30)11-13-44-39/h9-10,17-22,33,44H,11-16,23H2,1-8H3/b39-32+/t33-/m1/s1
• InChI Key: YFNGFDLAUMVQDZ-YSZGHJDFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈N₂O₁₀
• Molecular Weight: 752.80 g/mol
• Exact Mass: 752.33089573 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.05
• H-Bond Acceptor: 12
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9064	90.64%
Caco-2	-	0.7792	77.92%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4789	47.89%
OATP2B1 inhibitior	+	0.5827	58.27%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9874	98.74%
P-glycoprotein inhibitior	+	0.9113	91.13%
P-glycoprotein substrate	+	0.7083	70.83%
CYP3A4 substrate	+	0.7105	71.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7313	73.13%
CYP3A4 inhibition	-	0.6064	60.64%
CYP2C9 inhibition	-	0.8590	85.90%
CYP2C19 inhibition	-	0.8852	88.52%
CYP2D6 inhibition	-	0.7081	70.81%
CYP1A2 inhibition	-	0.7171	71.71%
CYP2C8 inhibition	+	0.7221	72.21%
CYP inhibitory promiscuity	-	0.6754	67.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5561	55.61%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9240	92.40%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8834	88.34%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7682	76.82%
Acute Oral Toxicity (c)	III	0.6585	65.85%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.6828	68.28%
Thyroid receptor binding	+	0.6292	62.92%
Glucocorticoid receptor binding	+	0.8162	81.62%
Aromatase binding	+	0.6547	65.47%
PPAR gamma	+	0.7641	76.41%
Honey bee toxicity	-	0.7029	70.29%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9685	96.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.30%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.22%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.70%	92.62%
CHEMBL4208	P20618	Proteasome component C5	91.63%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.59%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.46%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.15%	89.50%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.75%	82.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.27%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.54%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.19%	93.40%
CHEMBL5747	Q92793	CREB-binding protein	84.27%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.71%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	82.69%	91.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.04%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.48%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.53%	85.83%

Plants that contains it

• Isopyrum thalictroides

Cross-Links

• PubChem: 163079536
• LOTUS: LTS0002220
• wikiData: Q105347685