(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1R)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone

Details

• Internal ID: 5b42ba3f-4919-4407-8ff0-f8b8e5dad222
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1R)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone
• SMILES (Canonical): COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)OC4=CC=C(C=C4)C(=O)C5=NCCC6=CC(=C(C=C65)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)OC4=CC=C(C=C4)C(=O)C5=NCCC6=CC(=C(C=C65)O)OC
• InChI: InChI=1S/C35H34N2O7/c1-41-30-9-4-20(14-27-25-18-28(38)31(42-2)16-22(25)10-12-36-27)15-33(30)44-24-7-5-21(6-8-24)35(40)34-26-19-29(39)32(43-3)17-23(26)11-13-37-34/h4-9,15-19,27,36,38-39H,10-14H2,1-3H3/t27-/m1/s1
• InChI Key: HJKAMHCROYZVKL-HHHXNRCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄N₂O₇
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.23660143 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.57
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7927	79.27%
Caco-2	-	0.8528	85.28%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8109	81.09%
OATP2B1 inhibitior	-	0.5542	55.42%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9157	91.57%
P-glycoprotein inhibitior	+	0.8985	89.85%
P-glycoprotein substrate	+	0.7087	70.87%
CYP3A4 substrate	+	0.7121	71.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3947	39.47%
CYP3A4 inhibition	+	0.5176	51.76%
CYP2C9 inhibition	-	0.8524	85.24%
CYP2C19 inhibition	-	0.7114	71.14%
CYP2D6 inhibition	-	0.6628	66.28%
CYP1A2 inhibition	-	0.6671	66.71%
CYP2C8 inhibition	+	0.8763	87.63%
CYP inhibitory promiscuity	-	0.8568	85.68%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9329	93.29%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8473	84.73%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6191	61.91%
skin sensitisation	-	0.8693	86.93%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7495	74.95%
Acute Oral Toxicity (c)	III	0.6188	61.88%
Estrogen receptor binding	+	0.8612	86.12%
Androgen receptor binding	+	0.6964	69.64%
Thyroid receptor binding	+	0.6966	69.66%
Glucocorticoid receptor binding	+	0.8369	83.69%
Aromatase binding	+	0.6101	61.01%
PPAR gamma	+	0.7178	71.78%
Honey bee toxicity	-	0.6994	69.94%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.6091	60.91%

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	99.01%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.28%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.44%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.41%	96.21%
CHEMBL261	P00915	Carbonic anhydrase I	94.54%	96.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.30%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.12%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.84%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.80%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.13%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.10%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.77%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.97%	97.53%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.60%	92.94%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	87.95%	91.43%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.62%	85.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.53%	92.62%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	86.34%	85.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.45%	91.03%
CHEMBL1255126	O15151	Protein Mdm4	84.27%	90.20%
CHEMBL4208	P20618	Proteasome component C5	83.61%	90.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.26%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.51%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.15%	91.19%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.57%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.91%	91.07%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 162883978
• LOTUS: LTS0237071
• wikiData: Q105029303