5-[4-[[6-hydroxy-7-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-methoxycyclohexa-2,4-diene-1-carbaldehyde

Details

• Internal ID: c2bbc976-bd2b-4c6d-ad14-6f47d1e01441
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 5-[4-[[6-hydroxy-7-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-methoxycyclohexa-2,4-diene-1-carbaldehyde
• 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)OC)O
• SMILES (Isomeric): 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)OC)O
• InChI: InChI=1S/C37H40N2O8/c1-38-14-13-25-18-29(41)35(45-5)36(47-33-20-27-24(19-31(33)44-4)12-15-39(2)37(27)42)34(25)28(38)16-22-6-9-26(10-7-22)46-32-17-23(21-40)8-11-30(32)43-3/h6-11,18-21,23,28,41H,12-17H2,1-5H3
• InChI Key: HFKFCWCPWDMQER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₈
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.27846624 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.61
• 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	+	0.8257	82.57%
Caco-2	-	0.7100	71.00%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7601	76.01%
OATP2B1 inhibitior	-	0.5667	56.67%
OATP1B1 inhibitior	+	0.8419	84.19%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9941	99.41%
P-glycoprotein inhibitior	+	0.9265	92.65%
P-glycoprotein substrate	+	0.6467	64.67%
CYP3A4 substrate	+	0.7232	72.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7404	74.04%
CYP3A4 inhibition	-	0.8049	80.49%
CYP2C9 inhibition	-	0.9634	96.34%
CYP2C19 inhibition	-	0.9016	90.16%
CYP2D6 inhibition	-	0.9632	96.32%
CYP1A2 inhibition	-	0.9065	90.65%
CYP2C8 inhibition	+	0.6646	66.46%
CYP inhibitory promiscuity	-	0.9499	94.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5911	59.11%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9309	93.09%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8131	81.31%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6772	67.72%
skin sensitisation	-	0.9034	90.34%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9032	90.32%
Acute Oral Toxicity (c)	III	0.7716	77.16%
Estrogen receptor binding	+	0.8122	81.22%
Androgen receptor binding	+	0.7102	71.02%
Thyroid receptor binding	+	0.5807	58.07%
Glucocorticoid receptor binding	+	0.8220	82.20%
Aromatase binding	+	0.5432	54.32%
PPAR gamma	+	0.6780	67.80%
Honey bee toxicity	-	0.7168	71.68%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9224	92.24%

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	98.20%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.47%	91.49%
CHEMBL4208	P20618	Proteasome component C5	97.10%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.03%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.76%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL2535	P11166	Glucose transporter	95.28%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.79%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.74%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	92.52%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.21%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.81%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.57%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.22%	85.14%
CHEMBL5747	Q92793	CREB-binding protein	86.99%	95.12%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.42%	91.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.55%	82.38%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.54%	80.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.37%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.36%	95.53%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.79%	95.34%
CHEMBL2056	P21728	Dopamine D1 receptor	83.04%	91.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.55%	96.67%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.45%	96.25%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	81.94%	96.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.66%	91.07%

Plants that contains it

• Gyrocarpus americanus

Cross-Links

• PubChem: 163012559
• LOTUS: LTS0223347
• wikiData: Q105027371