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4-[5-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 541d2d78-a9cf-46f7-90b9-658c529c8db5
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 4-[5-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40N2O9/c1-39-15-14-25-20-33(46-5)35(47-6)36(49-32-21-27-24(19-30(32)45-4)13-16-40(2)37(27)41)34(25)28(39)17-22-7-12-29(44-3)31(18-22)48-26-10-8-23(9-11-26)38(42)43/h7-12,18-21,28H,13-17H2,1-6H3,(H,42,43)
InChI Key LSNPTUSTNLAHAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40N2O9
Molecular Weight 668.70 g/mol
Exact Mass 668.27338086 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[5-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7003 70.03%
Caco-2 - 0.6792 67.92%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior + 0.5732 57.32%
OATP1B1 inhibitior + 0.9003 90.03%
OATP1B3 inhibitior + 0.9160 91.60%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.9264 92.64%
P-glycoprotein substrate + 0.5724 57.24%
CYP3A4 substrate + 0.7026 70.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6638 66.38%
CYP3A4 inhibition - 0.8859 88.59%
CYP2C9 inhibition - 0.9677 96.77%
CYP2C19 inhibition - 0.8710 87.10%
CYP2D6 inhibition - 0.9807 98.07%
CYP1A2 inhibition - 0.8928 89.28%
CYP2C8 inhibition + 0.7791 77.91%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6340 63.40%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9266 92.66%
Skin irritation - 0.8120 81.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7658 76.58%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9187 91.87%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8256 82.56%
Acute Oral Toxicity (c) III 0.8103 81.03%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.7170 71.70%
Thyroid receptor binding + 0.6166 61.66%
Glucocorticoid receptor binding + 0.8509 85.09%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.7165 71.65%
Honey bee toxicity - 0.8050 80.50%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9137 91.37%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL261 P00915 Carbonic anhydrase I 98.36% 96.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL4208 P20618 Proteasome component C5 97.32% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.91% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.86% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.12% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 94.77% 83.82%
CHEMBL2535 P11166 Glucose transporter 93.90% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.51% 95.89%
CHEMBL2581 P07339 Cathepsin D 93.19% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.69% 93.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.45% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.11% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.32% 93.99%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.06% 97.31%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.34% 90.95%
CHEMBL5747 Q92793 CREB-binding protein 87.89% 95.12%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 87.60% 96.69%
CHEMBL221 P23219 Cyclooxygenase-1 85.82% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.10% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.96% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.96% 92.94%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.66% 94.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.63% 91.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.23% 94.00%
CHEMBL2056 P21728 Dopamine D1 receptor 82.85% 91.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.54% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.41% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.45% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Pycnarrhena manillensis

Cross-Links

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PubChem 162930802
LOTUS LTS0001497
wikiData Q105156675