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Eurystatin E

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 da047bb5-8566-425d-ad39-93f6c18cdabf
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H40N4O5/c1-6-16(4)14-19-22(31)25-13-9-11-18(27-20(29)12-8-7-10-15(2)3)23(32)26-17(5)21(30)24(33)28-19/h8,12,15-19H,6-7,9-11,13-14H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,33)/b12-8+
InChI Key NUXKGEGXALHGMQ-XYOKQWHBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40N4O5
Molecular Weight 464.60 g/mol
Exact Mass 464.29987039 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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CHEBI:206758
(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide

2D Structure

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2D Structure of Eurystatin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8970 89.70%
Caco-2 - 0.7529 75.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4151 41.51%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9167 91.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6332 63.32%
P-glycoprotein inhibitior + 0.6970 69.70%
P-glycoprotein substrate + 0.7209 72.09%
CYP3A4 substrate + 0.6272 62.72%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.7615 76.15%
CYP2C9 inhibition - 0.8179 81.79%
CYP2C19 inhibition - 0.8028 80.28%
CYP2D6 inhibition - 0.9201 92.01%
CYP1A2 inhibition - 0.8905 89.05%
CYP2C8 inhibition - 0.6963 69.63%
CYP inhibitory promiscuity - 0.9005 90.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6592 65.92%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9652 96.52%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6457 64.57%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8553 85.53%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6326 63.26%
Acute Oral Toxicity (c) III 0.6629 66.29%
Estrogen receptor binding + 0.5795 57.95%
Androgen receptor binding + 0.5981 59.81%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5664 56.64%
Aromatase binding + 0.6112 61.12%
PPAR gamma + 0.6746 67.46%
Honey bee toxicity - 0.8862 88.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4189 41.89%

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
CHEMBL2581 P07339 Cathepsin D 97.26% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.12% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.31% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.99% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.88% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.54% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.44% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.68% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.84% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.05% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.67% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 88.28% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.18% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.82% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.18% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.75% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.44% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.15% 91.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.34% 96.33%
CHEMBL4616 Q92847 Ghrelin receptor 83.39% 92.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.48% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.34% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.11% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.57% 98.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.55% 97.64%
CHEMBL268 P43235 Cathepsin K 81.53% 96.85%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.87% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.22% 95.50%

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 139585612
LOTUS LTS0274480
wikiData Q77483593