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Methyl 10-methoxy-6-(4-methoxyphenyl)-8-[2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-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 3d581301-0686-4431-ae44-9a28295fb09d
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name methyl 10-methoxy-6-(4-methoxyphenyl)-8-[2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
SMILES (Canonical) CC(=CC(=O)NC1CCCN1C(=O)C2C(C(OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)OC)C6=CC=CC=C6)C
SMILES (Isomeric) CC(=CC(=O)NC1CCCN1C(=O)C2C(C(OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)OC)C6=CC=CC=C6)C
InChI InChI=1S/C37H38N2O10/c1-21(2)18-28(40)38-27-12-9-17-39(27)35(42)30-31(22-10-7-6-8-11-22)37(36(43)46-5,23-13-15-24(44-3)16-14-23)49-25-19-26-33(48-20-47-26)34(45-4)29(25)32(30)41/h6-8,10-11,13-16,18-19,27,30-31H,9,12,17,20H2,1-5H3,(H,38,40)
InChI Key LBTBAFBRJMLHSK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N2O10
Molecular Weight 670.70 g/mol
Exact Mass 670.25264541 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 10-methoxy-6-(4-methoxyphenyl)-8-[2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 - 0.7788 77.88%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3537 35.37%
OATP2B1 inhibitior - 0.7084 70.84%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.7472 74.72%
OCT2 inhibitior - 0.7609 76.09%
BSEP inhibitior + 0.9944 99.44%
P-glycoprotein inhibitior + 0.9299 92.99%
P-glycoprotein substrate + 0.5706 57.06%
CYP3A4 substrate + 0.7047 70.47%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition + 0.9330 93.30%
CYP2C9 inhibition - 0.6852 68.52%
CYP2C19 inhibition - 0.6559 65.59%
CYP2D6 inhibition - 0.7990 79.90%
CYP1A2 inhibition - 0.7731 77.31%
CYP2C8 inhibition + 0.7454 74.54%
CYP inhibitory promiscuity - 0.5209 52.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5442 54.42%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9384 93.84%
Skin irritation - 0.7732 77.32%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8408 84.08%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6006 60.06%
Acute Oral Toxicity (c) III 0.6223 62.23%
Estrogen receptor binding + 0.7578 75.78%
Androgen receptor binding + 0.8164 81.64%
Thyroid receptor binding + 0.6511 65.11%
Glucocorticoid receptor binding + 0.8556 85.56%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.7489 74.89%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9824 98.24%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.71% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.12% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.93% 95.56%
CHEMBL4208 P20618 Proteasome component C5 96.16% 90.00%
CHEMBL240 Q12809 HERG 94.69% 89.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.13% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 91.48% 91.19%
CHEMBL2581 P07339 Cathepsin D 90.93% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.75% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.57% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.30% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.02% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.62% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.73% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.65% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.93% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.23% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.45% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.06% 99.18%
CHEMBL205 P00918 Carbonic anhydrase II 85.65% 98.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.18% 94.00%
CHEMBL204 P00734 Thrombin 81.77% 96.01%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 80.77% 92.86%
CHEMBL2535 P11166 Glucose transporter 80.30% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%

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 edulis

Cross-Links

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PubChem 163063715
LOTUS LTS0136447
wikiData Q105149637