(1R)-1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Details

• Internal ID: d47af092-ae0e-4820-a005-285fef7a9fa0
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1R)-1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
• InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)34(42-3)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-35(43-4)33(41)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30?/m1/s1
• InChI Key: RAZBVKXQVFAIFI-IDCGIGBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀N₂O₆
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.28863700 g/mol
• Topological Polar Surface Area (TPSA): 94.90 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.16
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6651	66.51%
Caco-2	-	0.7920	79.20%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6702	67.02%
OATP2B1 inhibitior	+	0.5772	57.72%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9710	97.10%
P-glycoprotein inhibitior	+	0.8976	89.76%
P-glycoprotein substrate	-	0.6292	62.92%
CYP3A4 substrate	+	0.6643	66.43%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9352	93.52%
CYP2C9 inhibition	-	0.9517	95.17%
CYP2C19 inhibition	-	0.9371	93.71%
CYP2D6 inhibition	-	0.6610	66.10%
CYP1A2 inhibition	-	0.7634	76.34%
CYP2C8 inhibition	+	0.5832	58.32%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6862	68.62%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9211	92.11%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8588	85.88%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.8324	83.24%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8363	83.63%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.7909	79.09%
Androgen receptor binding	+	0.7327	73.27%
Thyroid receptor binding	+	0.5834	58.34%
Glucocorticoid receptor binding	+	0.7238	72.38%
Aromatase binding	+	0.5320	53.20%
PPAR gamma	+	0.7064	70.64%
Honey bee toxicity	-	0.8541	85.41%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8443	84.43%

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	99.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.51%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.21%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.09%	85.14%
CHEMBL4208	P20618	Proteasome component C5	93.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.91%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.04%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.30%	91.49%
CHEMBL2535	P11166	Glucose transporter	88.84%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.00%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.98%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	86.69%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.89%	93.99%
CHEMBL261	P00915	Carbonic anhydrase I	83.55%	96.76%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.14%	99.15%
CHEMBL5747	Q92793	CREB-binding protein	82.38%	95.12%
CHEMBL3820	P35557	Hexokinase type IV	81.93%	91.96%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.17%	90.95%
CHEMBL3438	Q05513	Protein kinase C zeta	80.97%	88.48%

Plants that contains it

• Menispermum dauricum

Cross-Links

• PubChem: 5316320
• NPASS: NPC178735