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(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[4-[[4,5-dimethoxy-2-[[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]methyl]-2,3-dimethoxyphenyl]acetaldehyde

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 0cb8b0c0-55e6-4bef-a920-3fb06c562716
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[4-[[4,5-dimethoxy-2-[[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]methyl]-2,3-dimethoxyphenyl]acetaldehyde
SMILES (Canonical) CN1CCC2=C(C(=C(C=C2C1CC3=CC(=C(C=C3CC4=C(C(=C(C=C4)C(=C5C6=CC(=C(C=C6CCN5)OC)OC)C=O)OC)OC)OC)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=C(C(=C(C=C2[C@H]1CC3=CC(=C(C=C3CC4=C(C(=C(C=C4)/C(=C/5\C6=CC(=C(C=C6CCN5)OC)OC)/C=O)OC)OC)OC)OC)OC)OC)OC
InChI InChI=1S/C44H52N2O10/c1-46-16-14-30-32(23-39(52-6)44(56-10)43(30)55-9)34(46)18-28-21-37(50-4)36(49-3)20-27(28)17-26-11-12-29(42(54-8)41(26)53-7)33(24-47)40-31-22-38(51-5)35(48-2)19-25(31)13-15-45-40/h11-12,19-24,34,45H,13-18H2,1-10H3/b40-33+/t34-/m1/s1
InChI Key PMXIOUCPVGLKFT-SCKJORAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H52N2O10
Molecular Weight 768.90 g/mol
Exact Mass 768.36219586 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.34
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[4-[[4,5-dimethoxy-2-[[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]methyl]-2,3-dimethoxyphenyl]acetaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9290 92.90%
Caco-2 - 0.7796 77.96%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5954 59.54%
OATP2B1 inhibitior + 0.5823 58.23%
OATP1B1 inhibitior + 0.8751 87.51%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.9107 91.07%
P-glycoprotein substrate + 0.7415 74.15%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6642 66.42%
CYP3A4 inhibition - 0.9077 90.77%
CYP2C9 inhibition - 0.9151 91.51%
CYP2C19 inhibition - 0.9503 95.03%
CYP2D6 inhibition - 0.8122 81.22%
CYP1A2 inhibition - 0.7918 79.18%
CYP2C8 inhibition + 0.7144 71.44%
CYP inhibitory promiscuity - 0.9220 92.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6206 62.06%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9026 90.26%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5941 59.41%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8303 83.03%
Acute Oral Toxicity (c) III 0.6745 67.45%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.6933 69.33%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.8309 83.09%
Aromatase binding + 0.6459 64.59%
PPAR gamma + 0.7491 74.91%
Honey bee toxicity - 0.7135 71.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9265 92.65%

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 99.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.21% 85.14%
CHEMBL2535 P11166 Glucose transporter 93.14% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.14% 97.25%
CHEMBL4208 P20618 Proteasome component C5 92.08% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.06% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.07% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.73% 92.62%
CHEMBL2056 P21728 Dopamine D1 receptor 86.37% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.91% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.75% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.33% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.28% 93.99%
CHEMBL3474 P14555 Phospholipase A2 group IIA 83.00% 94.05%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.96% 96.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.78% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.51% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.48% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.38% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.36% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.93% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.89% 95.89%
CHEMBL228 P31645 Serotonin transporter 80.50% 95.51%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.19% 96.77%

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.
Isopyrum thalictroides

Cross-Links

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PubChem 163021594
LOTUS LTS0219326
wikiData Q105211803