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Tejedine

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 dde7f35c-e3d9-4f50-8e9d-b4f09a737e9b
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name methyl 3-[4-[[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-hydroxybenzoate
SMILES (Canonical) CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(=O)OC)O)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(=O)OC)O)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
InChI InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3
InChI Key ZDYMPVYROQQXLO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H40N2O9
Molecular Weight 668.70 g/mol
Exact Mass 668.27338086 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.19
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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(-)-Tejedine

2D Structure

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2D Structure of Tejedine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7003 70.03%
Caco-2 - 0.7223 72.23%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior - 0.5602 56.02%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.9160 91.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9925 99.25%
P-glycoprotein inhibitior + 0.9330 93.30%
P-glycoprotein substrate + 0.6326 63.26%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3933 39.33%
CYP3A4 inhibition - 0.8859 88.59%
CYP2C9 inhibition - 0.9677 96.77%
CYP2C19 inhibition - 0.8710 87.10%
CYP2D6 inhibition - 0.9807 98.07%
CYP1A2 inhibition - 0.8928 89.28%
CYP2C8 inhibition + 0.8115 81.15%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6340 63.40%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9255 92.55%
Skin irritation - 0.8120 81.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7543 75.43%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.7022 70.22%
skin sensitisation - 0.9187 91.87%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8794 87.94%
Acute Oral Toxicity (c) III 0.8103 81.03%
Estrogen receptor binding + 0.8363 83.63%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.8709 87.09%
Aromatase binding + 0.6334 63.34%
PPAR gamma + 0.7296 72.96%
Honey bee toxicity - 0.7837 78.37%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9137 91.37%

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
CHEMBL4208 P20618 Proteasome component C5 98.07% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.46% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.18% 93.99%
CHEMBL2535 P11166 Glucose transporter 95.91% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 95.65% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.91% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.34% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.93% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 92.42% 83.82%
CHEMBL261 P00915 Carbonic anhydrase I 92.21% 96.76%
CHEMBL2581 P07339 Cathepsin D 92.12% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.72% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.59% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.46% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.32% 92.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.40% 91.79%
CHEMBL221 P23219 Cyclooxygenase-1 87.19% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.87% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.93% 90.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.59% 92.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.43% 93.40%
CHEMBL340 P08684 Cytochrome P450 3A4 84.71% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.61% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.59% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.06% 94.33%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.53% 96.69%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.17% 90.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.87% 80.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.86% 97.09%
CHEMBL2056 P21728 Dopamine D1 receptor 80.35% 91.00%

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 vulgaris

Cross-Links

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PubChem 72795147
LOTUS LTS0274979
wikiData Q105372873