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1-[(4-hydroxyphenyl)methyl]-6-methoxy-8-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

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 2e257149-36ee-4584-b62f-c35bed8341c6
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 1-[(4-hydroxyphenyl)methyl]-6-methoxy-8-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42N2O6/c1-38-16-14-25-20-32(43-4)33(22-29(25)30(38)18-24-8-12-28(42-3)13-9-24)45-37-35-26(21-34(44-5)36(37)41)15-17-39(2)31(35)19-23-6-10-27(40)11-7-23/h6-13,20-22,30-31,40-41H,14-19H2,1-5H3
InChI Key VZBCRVXPAIUDIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42N2O6
Molecular Weight 610.70 g/mol
Exact Mass 610.30428706 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(4-hydroxyphenyl)methyl]-6-methoxy-8-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7773 77.73%
Caco-2 - 0.6068 60.68%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6896 68.96%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.9259 92.59%
P-glycoprotein substrate + 0.6222 62.22%
CYP3A4 substrate + 0.7132 71.32%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9328 93.28%
CYP2C9 inhibition - 0.9642 96.42%
CYP2C19 inhibition - 0.9379 93.79%
CYP2D6 inhibition - 0.8247 82.47%
CYP1A2 inhibition - 0.9000 90.00%
CYP2C8 inhibition + 0.7942 79.42%
CYP inhibitory promiscuity - 0.9482 94.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6409 64.09%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8829 88.29%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8996 89.96%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9451 94.51%
Acute Oral Toxicity (c) III 0.7706 77.06%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.6220 62.20%
Glucocorticoid receptor binding + 0.8295 82.95%
Aromatase binding + 0.5532 55.32%
PPAR gamma + 0.6737 67.37%
Honey bee toxicity - 0.8380 83.80%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.7950 79.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.16% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 97.09% 95.89%
CHEMBL4208 P20618 Proteasome component C5 94.47% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.93% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.91% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.76% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.64% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.26% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.90% 91.03%
CHEMBL2535 P11166 Glucose transporter 91.81% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.53% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.79% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.88% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.41% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 87.97% 91.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 87.56% 96.69%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.31% 91.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.09% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.12% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 85.35% 91.49%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.39% 95.34%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.53% 92.68%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.20% 85.00%

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.
Tiliacora dinklagei

Cross-Links

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PubChem 163022065
LOTUS LTS0109899
wikiData Q105299610