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10-[(4-Methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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 5e842b39-abe4-4f4d-a04c-aaf77862f70e
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)
InChI Key IEYSWBYGDJSUEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44N2O7
Molecular Weight 604.70 g/mol
Exact Mass 604.31485175 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(4-Methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8800 88.00%
Caco-2 - 0.7737 77.37%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5802 58.02%
OATP2B1 inhibitior + 0.5791 57.91%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.9392 93.92%
P-glycoprotein substrate + 0.7430 74.30%
CYP3A4 substrate + 0.6948 69.48%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.7702 77.02%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.8020 80.20%
CYP2D6 inhibition - 0.8640 86.40%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.7227 72.27%
CYP inhibitory promiscuity - 0.8543 85.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6043 60.43%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8708 87.08%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5449 54.49%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5940 59.40%
Acute Oral Toxicity (c) III 0.6641 66.41%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding - 0.5474 54.74%
PPAR gamma + 0.7734 77.34%
Honey bee toxicity - 0.7188 71.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9362 93.62%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.97% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.81% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.16% 89.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 92.98% 89.44%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.43% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.42% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.94% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.63% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.34% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.88% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.70% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.86% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.45% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.36% 99.17%
CHEMBL5957 P21589 5'-nucleotidase 84.35% 97.78%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.64% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.56% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.29% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.56% 92.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.45% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 81.36% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 80.88% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.63% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.49% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 80.12% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.03% 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.
There are no matching plants.

Cross-Links

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PubChem 74984305
LOTUS LTS0275207
wikiData Q105112040