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(3R,4Z,6E)-N-[(5S)-5-ethyl-5-methyl-2-oxofuran-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide

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 a56c7be3-bc3d-4f50-8972-d8a75a7f0fa8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (3R,4Z,6E)-N-[(5S)-5-ethyl-5-methyl-2-oxofuran-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H39NO5/c1-4-6-7-8-9-12-15-21-22(30-21)16-13-10-11-14-19(27)17-23(28)26-20-18-25(3,5-2)31-24(20)29/h10-11,13-14,18-19,21-22,27H,4-9,12,15-17H2,1-3H3,(H,26,28)/b13-10+,14-11-/t19-,21+,22-,25-/m0/s1
InChI Key OXOAWIMFJLEQMT-COWSQPTQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO5
Molecular Weight 433.60 g/mol
Exact Mass 433.28282334 g/mol
Topological Polar Surface Area (TPSA) 88.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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SCHEMBL19924353
(3R,4Z,6E)-N-[(5S)-5-ethyl-5-methyl-2-oxofuran-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide
200433-05-2

2D Structure

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2D Structure of (3R,4Z,6E)-N-[(5S)-5-ethyl-5-methyl-2-oxofuran-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7771 77.71%
Caco-2 - 0.7191 71.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6372 63.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8014 80.14%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.8335 83.35%
P-glycoprotein inhibitior + 0.6717 67.17%
P-glycoprotein substrate - 0.5511 55.11%
CYP3A4 substrate + 0.6616 66.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.5746 57.46%
CYP2C9 inhibition - 0.7573 75.73%
CYP2C19 inhibition - 0.7663 76.63%
CYP2D6 inhibition - 0.9043 90.43%
CYP1A2 inhibition - 0.7887 78.87%
CYP2C8 inhibition + 0.5227 52.27%
CYP inhibitory promiscuity - 0.6850 68.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5234 52.34%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9501 95.01%
Skin irritation - 0.7226 72.26%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6459 64.59%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8126 81.26%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8288 82.88%
Acute Oral Toxicity (c) III 0.5409 54.09%
Estrogen receptor binding + 0.6505 65.05%
Androgen receptor binding + 0.6557 65.57%
Thyroid receptor binding - 0.6577 65.77%
Glucocorticoid receptor binding - 0.5079 50.79%
Aromatase binding - 0.6228 62.28%
PPAR gamma - 0.5413 54.13%
Honey bee toxicity - 0.8848 88.48%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7199 71.99%
Fish aquatic toxicity + 0.9093 90.93%

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 98.53% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 98.27% 89.63%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.10% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.85% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.48% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 92.81% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.76% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.42% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.58% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.12% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.77% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 84.37% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.36% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.40% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.70% 92.86%
CHEMBL240 Q12809 HERG 82.42% 89.76%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.18% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.38% 99.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.99% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.94% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.81% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.33% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.18% 95.56%

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 10836544
LOTUS LTS0216455
wikiData Q105202814