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3-[4-[[(1S)-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]phenoxy]-4-hydroxybenzaldehyde

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 51a993b4-c51a-4062-ab61-33a192e12b59
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 3-[4-[[(1S)-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]phenoxy]-4-hydroxybenzaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38N2O8/c1-38-14-13-25-19-33(44-4)35(45-5)36(47-32-20-27-24(18-31(32)43-3)12-15-39(2)37(27)42)34(25)28(38)16-22-6-9-26(10-7-22)46-30-17-23(21-40)8-11-29(30)41/h6-11,17-21,28,41H,12-16H2,1-5H3/t28-/m0/s1
InChI Key UBDSQWTZHMWBJR-NDEPHWFRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N2O8
Molecular Weight 638.70 g/mol
Exact Mass 638.26281617 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.21
H-Bond Acceptor 9
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 3-[4-[[(1S)-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]phenoxy]-4-hydroxybenzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8480 84.80%
Caco-2 - 0.6892 68.92%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7848 78.48%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9951 99.51%
P-glycoprotein inhibitior + 0.9446 94.46%
P-glycoprotein substrate + 0.5571 55.71%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4000 40.00%
CYP3A4 inhibition - 0.7916 79.16%
CYP2C9 inhibition - 0.9739 97.39%
CYP2C19 inhibition - 0.9347 93.47%
CYP2D6 inhibition - 0.9841 98.41%
CYP1A2 inhibition - 0.9169 91.69%
CYP2C8 inhibition + 0.7136 71.36%
CYP inhibitory promiscuity - 0.9681 96.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6488 64.88%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9279 92.79%
Skin irritation - 0.8107 81.07%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7999 79.99%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.7074 70.74%
skin sensitisation - 0.9195 91.95%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8574 85.74%
Acute Oral Toxicity (c) III 0.8121 81.21%
Estrogen receptor binding + 0.8478 84.78%
Androgen receptor binding + 0.7091 70.91%
Thyroid receptor binding + 0.5965 59.65%
Glucocorticoid receptor binding + 0.8725 87.25%
Aromatase binding + 0.6011 60.11%
PPAR gamma + 0.7303 73.03%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8531 85.31%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.36% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 99.03% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL4208 P20618 Proteasome component C5 96.44% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.15% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.57% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.91% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.18% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 93.18% 80.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.89% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.51% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 92.07% 83.82%
CHEMBL2535 P11166 Glucose transporter 91.00% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.64% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.73% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.37% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.88% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.47% 90.24%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.67% 95.53%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.34% 92.62%
CHEMBL261 P00915 Carbonic anhydrase I 85.97% 96.76%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.11% 90.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.82% 95.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.52% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.09% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.49% 99.15%
CHEMBL2056 P21728 Dopamine D1 receptor 81.92% 91.00%
CHEMBL5747 Q92793 CREB-binding protein 81.69% 95.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.50% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.11% 89.00%

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.
Berberis lycium
Berberis vulgaris

Cross-Links

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PubChem 102267542
LOTUS LTS0227198
wikiData Q104249782