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4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol

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 ce46cf49-7284-47cf-bb6b-ce3e147acaf4
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
SMILES (Canonical) CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
InChI InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3
InChI Key XCUCMLUTCAKSOZ-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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4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol
B0005-464369

2D Structure

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2D Structure of 4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8101 81.01%
Caco-2 - 0.7055 70.55%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.9304 93.04%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9807 98.07%
P-glycoprotein inhibitior + 0.9338 93.38%
P-glycoprotein substrate + 0.5465 54.65%
CYP3A4 substrate + 0.6649 66.49%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9091 90.91%
CYP2C9 inhibition - 0.9592 95.92%
CYP2C19 inhibition - 0.9288 92.88%
CYP2D6 inhibition - 0.6302 63.02%
CYP1A2 inhibition - 0.8223 82.23%
CYP2C8 inhibition + 0.7177 71.77%
CYP inhibitory promiscuity - 0.9232 92.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9300 93.00%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9449 94.49%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8574 85.74%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8552 85.52%
Acute Oral Toxicity (c) III 0.7554 75.54%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.5901 59.01%
Glucocorticoid receptor binding + 0.8307 83.07%
Aromatase binding + 0.5934 59.34%
PPAR gamma + 0.6782 67.82%
Honey bee toxicity - 0.8615 86.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8222 82.22%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.20% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.32% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.24% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.04% 91.11%
CHEMBL2535 P11166 Glucose transporter 90.40% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL4208 P20618 Proteasome component C5 89.05% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.75% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.19% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.11% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.97% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.81% 92.94%
CHEMBL261 P00915 Carbonic anhydrase I 87.58% 96.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.14% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.37% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.95% 90.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.56% 91.03%
CHEMBL2056 P21728 Dopamine D1 receptor 81.48% 91.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.41% 96.69%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.79% 85.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.61% 92.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.58% 91.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.53% 89.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.00% 90.95%

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.
Nelumbo nucifera

Cross-Links

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PubChem 11621414
NPASS NPC248714
LOTUS LTS0186661
wikiData Q105325420