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

Details

• Internal ID: f9357a2c-497e-4d69-b52e-e067e70f480e
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 3-[4-[[(1S)-7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-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=C(C=C6CCN(C(=O)C6=C5)C)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)O)OC
• InChI: InChI=1S/C37H38N2O8/c1-38-14-13-25-19-33(45-5)35(41)36(47-32-20-27-24(18-30(32)44-4)12-15-39(2)37(27)42)34(25)28(38)16-22-6-9-26(10-7-22)46-31-17-23(21-40)8-11-29(31)43-3/h6-11,17-21,28,41H,12-16H2,1-5H3/t28-/m0/s1
• InChI Key: INEHILOTTXCDRL-NDEPHWFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₈
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.26281617 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.21
• H-Bond Acceptor: 9
• 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	+	0.8480	84.80%
Caco-2	-	0.7170	71.70%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7848	78.48%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9356	93.56%
P-glycoprotein substrate	+	0.6124	61.24%
CYP3A4 substrate	+	0.7220	72.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4000	40.00%
CYP3A4 inhibition	-	0.7916	79.16%
CYP2C9 inhibition	-	0.9739	97.39%
CYP2C19 inhibition	-	0.9347	93.47%
CYP2D6 inhibition	-	0.9841	98.41%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	+	0.6999	69.99%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6488	64.88%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9305	93.05%
Skin irritation	-	0.8107	81.07%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7436	74.36%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9195	91.95%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9141	91.41%
Acute Oral Toxicity (c)	III	0.8121	81.21%
Estrogen receptor binding	+	0.8522	85.22%
Androgen receptor binding	+	0.6952	69.52%
Thyroid receptor binding	+	0.6009	60.09%
Glucocorticoid receptor binding	+	0.8621	86.21%
Aromatase binding	+	0.6193	61.93%
PPAR gamma	+	0.7349	73.49%
Honey bee toxicity	-	0.7417	74.17%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8531	85.31%

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	99.42%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.70%	95.56%
CHEMBL4208	P20618	Proteasome component C5	96.07%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.20%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.05%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.78%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.13%	95.89%
CHEMBL2535	P11166	Glucose transporter	89.19%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.82%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.41%	93.40%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.64%	90.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.87%	91.03%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.29%	80.78%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.37%	94.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.09%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.94%	97.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.61%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.87%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.61%	93.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.32%	92.68%
CHEMBL5747	Q92793	CREB-binding protein	82.26%	95.12%
CHEMBL2056	P21728	Dopamine D1 receptor	82.00%	91.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.34%	95.50%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.32%	95.53%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.30%	95.34%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.98%	95.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%

Plants that contains it

• Anisocycla jollyana

Cross-Links

• PubChem: 10770389
• LOTUS: LTS0054923
• wikiData: Q105116173