(1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol

Details

• Internal ID: 6302545e-ed25-4b83-a7fa-7c68cf998cd5
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
• InChI: InChI=1S/C39H46N2O7/c1-40-16-14-26-21-34(44-4)35(45-5)22-29(26)31(40)19-25-10-13-33(43-3)36(20-25)48-27-11-8-24(9-12-27)18-32-30-23-37(46-6)39(47-7)38(42)28(30)15-17-41(32)2/h8-13,20-23,31-32,42H,14-19H2,1-7H3/t31-,32-/m0/s1
• InChI Key: DOQVBICOHATKLX-ACHIHNKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₆N₂O₇
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.33050181 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.77
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8631	86.31%
Caco-2	-	0.7461	74.61%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6284	62.84%
OATP2B1 inhibitior	+	0.7178	71.78%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9817	98.17%
P-glycoprotein inhibitior	+	0.9179	91.79%
P-glycoprotein substrate	+	0.5449	54.49%
CYP3A4 substrate	+	0.7127	71.27%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9282	92.82%
CYP2C9 inhibition	-	0.9469	94.69%
CYP2C19 inhibition	-	0.9615	96.15%
CYP2D6 inhibition	-	0.8228	82.28%
CYP1A2 inhibition	-	0.8649	86.49%
CYP2C8 inhibition	+	0.7815	78.15%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6851	68.51%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.7651	76.51%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9340	93.40%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9037	90.37%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9191	91.91%
Acute Oral Toxicity (c)	III	0.7430	74.30%
Estrogen receptor binding	+	0.8014	80.14%
Androgen receptor binding	+	0.7176	71.76%
Thyroid receptor binding	+	0.6360	63.60%
Glucocorticoid receptor binding	+	0.7972	79.72%
Aromatase binding	+	0.6261	62.61%
PPAR gamma	+	0.6969	69.69%
Honey bee toxicity	-	0.8481	84.81%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8396	83.96%

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	99.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.13%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.11%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	94.64%	95.12%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.63%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.63%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.79%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.38%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.42%	92.68%
CHEMBL2056	P21728	Dopamine D1 receptor	91.86%	91.00%
CHEMBL2535	P11166	Glucose transporter	91.45%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.16%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	88.88%	96.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.43%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.42%	91.03%
CHEMBL3474	P14555	Phospholipase A2 group IIA	86.00%	94.05%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.08%	90.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.21%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.15%	92.62%
CHEMBL217	P14416	Dopamine D2 receptor	83.17%	95.62%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.74%	97.31%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.51%	93.40%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.32%	95.78%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.65%	91.43%

Plants that contains it

• Coleonema pulchellum
• Tamarix chinensis

Cross-Links

• PubChem: 102402634
• NPASS: NPC71583