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Eurystatin F

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 39e58d69-a234-4ee4-b6bb-d11f639ffe06
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]oct-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H42N4O5/c1-6-16(3)11-8-9-13-21(30)28-19-12-10-14-26-23(32)20(15-17(4)7-2)29-25(34)22(31)18(5)27-24(19)33/h9,13,16-20H,6-8,10-12,14-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,30)(H,29,34)/b13-9+
InChI Key UIIWGVFSKAALGX-UKTHLTGXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42N4O5
Molecular Weight 478.60 g/mol
Exact Mass 478.31552045 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Eurystatin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7958 79.58%
Caco-2 - 0.7740 77.40%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.4263 42.63%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8688 86.88%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6664 66.64%
P-glycoprotein inhibitior + 0.7189 71.89%
P-glycoprotein substrate + 0.7089 70.89%
CYP3A4 substrate + 0.6191 61.91%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.8170 81.70%
CYP2C9 inhibition - 0.8354 83.54%
CYP2C19 inhibition - 0.8278 82.78%
CYP2D6 inhibition - 0.9107 91.07%
CYP1A2 inhibition - 0.8961 89.61%
CYP2C8 inhibition - 0.6862 68.62%
CYP inhibitory promiscuity - 0.9207 92.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6504 65.04%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9636 96.36%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6484 64.84%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5529 55.29%
Acute Oral Toxicity (c) III 0.6943 69.43%
Estrogen receptor binding + 0.5551 55.51%
Androgen receptor binding + 0.5974 59.74%
Thyroid receptor binding - 0.5122 51.22%
Glucocorticoid receptor binding + 0.5824 58.24%
Aromatase binding + 0.5788 57.88%
PPAR gamma + 0.6603 66.03%
Honey bee toxicity - 0.8907 89.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.7456 74.56%

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 97.23% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.28% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.92% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.11% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.03% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.89% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.43% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.51% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.00% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.00% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.52% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.68% 96.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.53% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.36% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.83% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 85.17% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.00% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.94% 94.45%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.34% 96.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.98% 92.50%
CHEMBL4616 Q92847 Ghrelin receptor 82.66% 92.00%
CHEMBL268 P43235 Cathepsin K 82.37% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.20% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.16% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.65% 98.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.94% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.87% 93.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.63% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%

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 139584319
LOTUS LTS0256090
wikiData Q77310233