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8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-olate

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 e123d859-b28f-40ba-b116-fd6cb657edcd
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-olate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/t30-/m0/s1
InChI Key UAVZCUQPBFEPKC-PMERELPUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N2O7
Molecular Weight 622.70 g/mol
Exact Mass 622.26790156 g/mol
Topological Polar Surface Area (TPSA) 96.60 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-olate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6034 60.34%
Caco-2 - 0.7499 74.99%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior + 0.5756 57.56%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.9114 91.14%
P-glycoprotein substrate + 0.7093 70.93%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 0.6021 60.21%
CYP2D6 substrate + 0.3870 38.70%
CYP3A4 inhibition - 0.8253 82.53%
CYP2C9 inhibition - 0.9515 95.15%
CYP2C19 inhibition - 0.9543 95.43%
CYP2D6 inhibition - 0.9199 91.99%
CYP1A2 inhibition - 0.8929 89.29%
CYP2C8 inhibition + 0.7752 77.52%
CYP inhibitory promiscuity - 0.8611 86.11%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6260 62.60%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9293 92.93%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8412 84.12%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9119 91.19%
Acute Oral Toxicity (c) III 0.7760 77.60%
Estrogen receptor binding + 0.8537 85.37%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.7075 70.75%
Glucocorticoid receptor binding + 0.8559 85.59%
Aromatase binding + 0.6237 62.37%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.7714 77.14%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.4543 45.43%

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 98.78% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.96% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.05% 95.56%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 95.04% 92.38%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.11% 92.94%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 94.10% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.90% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.85% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.65% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 92.10% 95.12%
CHEMBL4040 P28482 MAP kinase ERK2 92.01% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.34% 86.33%
CHEMBL2535 P11166 Glucose transporter 90.11% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 89.96% 90.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.99% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.65% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.83% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 86.82% 91.49%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.77% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL4208 P20618 Proteasome component C5 86.35% 90.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.09% 85.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.78% 95.83%
CHEMBL2056 P21728 Dopamine D1 receptor 85.10% 91.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.08% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.07% 91.03%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 84.15% 97.43%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.46% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.42% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.40% 97.09%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.02% 97.50%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.38% 93.81%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.05% 97.53%

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.
Stephania tetrandra

Cross-Links

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PubChem 163187052
LOTUS LTS0073672
wikiData Q105269103