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methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate

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 e323b06d-5901-4e93-bf2e-b5de690ca8d3
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42N2O9/c1-7-22(2)34(41)38-29-14-11-19-39(29)35(42)31-32(23-12-9-8-10-13-23)37(36(43)47-6,24-15-17-25(44-3)18-16-24)48-28-21-26(45-4)20-27(46-5)30(28)33(31)40/h8-10,12-13,15-18,20-22,29,31-32H,7,11,14,19H2,1-6H3,(H,38,41)/t22-,29+,31-,32-,37+/m1/s1
InChI Key GWJSQMGBQCXDSY-JSXMAETQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42N2O9
Molecular Weight 658.70 g/mol
Exact Mass 658.28903092 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.87
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 methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9590 95.90%
Caco-2 - 0.7656 76.56%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.3808 38.08%
OATP2B1 inhibitior - 0.7071 70.71%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7153 71.53%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.9212 92.12%
P-glycoprotein substrate + 0.6634 66.34%
CYP3A4 substrate + 0.6817 68.17%
CYP2C9 substrate + 0.8067 80.67%
CYP2D6 substrate - 0.8252 82.52%
CYP3A4 inhibition + 0.6963 69.63%
CYP2C9 inhibition - 0.6608 66.08%
CYP2C19 inhibition - 0.6235 62.35%
CYP2D6 inhibition - 0.7811 78.11%
CYP1A2 inhibition - 0.8087 80.87%
CYP2C8 inhibition + 0.7475 74.75%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6091 60.91%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7905 79.05%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6409 64.09%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6462 64.62%
Acute Oral Toxicity (c) III 0.6062 60.62%
Estrogen receptor binding + 0.7551 75.51%
Androgen receptor binding + 0.8136 81.36%
Thyroid receptor binding + 0.6210 62.10%
Glucocorticoid receptor binding + 0.8286 82.86%
Aromatase binding + 0.5666 56.66%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.8154 81.54%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9748 97.48%

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 99.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL4208 P20618 Proteasome component C5 97.16% 90.00%
CHEMBL205 P00918 Carbonic anhydrase II 96.67% 98.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.42% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.16% 85.14%
CHEMBL240 Q12809 HERG 94.33% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.95% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.10% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.00% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.98% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.71% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.29% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.00% 99.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.75% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.94% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.05% 93.00%
CHEMBL261 P00915 Carbonic anhydrase I 85.98% 96.76%
CHEMBL340 P08684 Cytochrome P450 3A4 85.92% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.64% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.45% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.60% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.38% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.71% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.20% 93.99%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.39% 95.71%

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.
Aglaia forbesii

Cross-Links

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PubChem 162902407
LOTUS LTS0266271
wikiData Q105022449