(1S,9S)-5,12,13-trimethoxy-14-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-4-ol

Details

• Internal ID: bd27ca91-3d47-4f94-aadb-c675f2e82ed7
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: (1S,9S)-5,12,13-trimethoxy-14-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-4-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C5CC6C7=CC(=C(C=C7CC(C5=CC(=C4OC)OC)N6C)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC)OC4=C5C[C@H]6C7=CC(=C(C=C7C[C@@H](C5=CC(=C4OC)OC)N6C)OC)O)OC
• InChI: InChI=1S/C39H44N2O7/c1-40-13-12-23-16-35(45-5)36(20-27(23)30(40)14-22-8-10-25(43-3)11-9-22)48-38-29-18-32-26-19-33(42)34(44-4)17-24(26)15-31(41(32)2)28(29)21-37(46-6)39(38)47-7/h8-11,16-17,19-21,30-32,42H,12-15,18H2,1-7H3/t30-,31-,32-/m0/s1
• InChI Key: NEXRVQBAVZJJFM-CPCREDONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₄N₂O₇
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.31485175 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.83
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8940	89.40%
Caco-2	-	0.6788	67.88%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6756	67.56%
OATP2B1 inhibitior	-	0.5722	57.22%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9967	99.67%
P-glycoprotein inhibitior	+	0.9199	91.99%
P-glycoprotein substrate	+	0.6547	65.47%
CYP3A4 substrate	+	0.7113	71.13%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9269	92.69%
CYP2C9 inhibition	-	0.9623	96.23%
CYP2C19 inhibition	-	0.9538	95.38%
CYP2D6 inhibition	-	0.6469	64.69%
CYP1A2 inhibition	-	0.7997	79.97%
CYP2C8 inhibition	+	0.7156	71.56%
CYP inhibitory promiscuity	-	0.9406	94.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6964	69.64%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9241	92.41%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8827	88.27%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.9004	90.04%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.9001	90.01%
Acute Oral Toxicity (c)	III	0.8048	80.48%
Estrogen receptor binding	+	0.8034	80.34%
Androgen receptor binding	+	0.6668	66.68%
Thyroid receptor binding	+	0.6233	62.33%
Glucocorticoid receptor binding	+	0.8704	87.04%
Aromatase binding	+	0.6469	64.69%
PPAR gamma	+	0.7473	74.73%
Honey bee toxicity	-	0.7873	78.73%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8370	83.70%

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	99.61%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.49%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.79%	93.99%
CHEMBL2535	P11166	Glucose transporter	95.13%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.45%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	93.40%	96.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL5747	Q92793	CREB-binding protein	92.98%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.63%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.42%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	92.22%	91.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.92%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.70%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.60%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.12%	94.00%
CHEMBL217	P14416	Dopamine D2 receptor	89.48%	95.62%
CHEMBL3438	Q05513	Protein kinase C zeta	88.50%	88.48%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.11%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	87.28%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.41%	95.34%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.12%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.07%	92.68%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.98%	91.79%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.88%	95.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.91%	97.09%
CHEMBL3820	P35557	Hexokinase type IV	80.64%	91.96%
CHEMBL1808	P12821	Angiotensin-converting enzyme	80.16%	93.39%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.09%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101670245
• LOTUS: LTS0271224
• wikiData: Q105178267