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Eponemycin

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 1123c25b-71ea-4336-9359-57d2fdc7a295
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H34N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13,15-16,23-24H,3,5-12H2,1-2,4H3,(H,21,25)(H,22,27)/t15-,16-,20+/m0/s1
InChI Key ZPLVYYNMRMBNGE-TWOQFEAHSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34N2O6
Molecular Weight 398.50 g/mol
Exact Mass 398.24168681 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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126509-46-4
1,2-Epoxy-2-hydroxymethyl-4-(N-isooctanoylserylamino)-6-methylhept-6-ene-3-one
N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
Heptanamide, N-(1-(hydroxymethyl)-2-((1-((2-(hydroxymethyl)oxiranyl)carbonyl)-3-methyl-3-butenyl)amino)-2-oxoethyl)-6-methyl-
N-((2S)-3-hydroxy-1-(((2S)-1-((2R)-2-(hydroxymethyl)oxiran-2-yl)-4-methyl-1-oxopent-4-en-2-yl)amino)-1-oxopropan-2-yl)-6-methylheptanamide
RefChem:137319
Antibiotic BU 3862T
orb3024808
SCHEMBL13523606
CHEBI:220171
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Eponemycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7129 71.29%
Caco-2 - 0.7981 79.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9207 92.07%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9084 90.84%
OCT2 inhibitior - 0.7843 78.43%
BSEP inhibitior - 0.8493 84.93%
P-glycoprotein inhibitior - 0.6865 68.65%
P-glycoprotein substrate + 0.6096 60.96%
CYP3A4 substrate + 0.6211 62.11%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.5527 55.27%
CYP2C9 inhibition - 0.7824 78.24%
CYP2C19 inhibition - 0.7796 77.96%
CYP2D6 inhibition - 0.8608 86.08%
CYP1A2 inhibition - 0.8134 81.34%
CYP2C8 inhibition - 0.8264 82.64%
CYP inhibitory promiscuity - 0.9303 93.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5808 58.08%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9619 96.19%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6456 64.56%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5791 57.91%
skin sensitisation - 0.7966 79.66%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.9101 91.01%
Acute Oral Toxicity (c) III 0.5971 59.71%
Estrogen receptor binding - 0.5316 53.16%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5789 57.89%
Glucocorticoid receptor binding + 0.6258 62.58%
Aromatase binding + 0.6016 60.16%
PPAR gamma + 0.5201 52.01%
Honey bee toxicity - 0.8762 87.62%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7234 72.34%

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 97.69% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.19% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 94.67% 89.63%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.76% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.71% 98.05%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.81% 97.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.50% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.83% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 91.71% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.33% 96.09%
CHEMBL3776 Q14790 Caspase-8 90.07% 97.06%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.72% 89.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.38% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.56% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.17% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.07% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.44% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.21% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.35% 98.33%
CHEMBL236 P41143 Delta opioid receptor 85.38% 99.35%
CHEMBL1255126 O15151 Protein Mdm4 85.35% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.03% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.86% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 83.77% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.56% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.26% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.19% 96.38%
CHEMBL3308 P55212 Caspase-6 82.58% 97.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.13% 96.95%
CHEMBL3629 P68400 Casein kinase II alpha 82.01% 98.89%
CHEMBL3018 Q9Y5Y6 Matriptase 81.08% 98.33%
CHEMBL1829 O15379 Histone deacetylase 3 81.02% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.81% 89.05%
CHEMBL3468 P55210 Caspase-7 80.74% 95.68%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.66% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.44% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.41% 97.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.11% 98.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.06% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10092280
LOTUS LTS0227616
wikiData Q105381002