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CID 10317178

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 dd2d2d4f-d2e0-4909-829e-3f8868b70dbc
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-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)/t12?,13?,15-,18?/m0/s1
InChI Key CEWYDURMTVVVNH-CJILZHRVSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32N2O6
Molecular Weight 372.50 g/mol
Exact Mass 372.22603674 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 10317178

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5570 55.70%
Caco-2 - 0.7762 77.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6001 60.01%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9075 90.75%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8619 86.19%
P-glycoprotein inhibitior - 0.8032 80.32%
P-glycoprotein substrate + 0.6214 62.14%
CYP3A4 substrate + 0.5674 56.74%
CYP2C9 substrate - 0.6029 60.29%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.7654 76.54%
CYP2C9 inhibition - 0.8672 86.72%
CYP2C19 inhibition - 0.7977 79.77%
CYP2D6 inhibition - 0.8787 87.87%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition - 0.9323 93.23%
CYP inhibitory promiscuity - 0.9485 94.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6159 61.59%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9755 97.55%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8371 83.71%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6806 68.06%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.8913 89.13%
Acute Oral Toxicity (c) III 0.5641 56.41%
Estrogen receptor binding - 0.5413 54.13%
Androgen receptor binding + 0.6256 62.56%
Thyroid receptor binding + 0.6103 61.03%
Glucocorticoid receptor binding + 0.5943 59.43%
Aromatase binding - 0.6045 60.45%
PPAR gamma - 0.5448 54.48%
Honey bee toxicity - 0.8813 88.13%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.8025 80.25%

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 98.84% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.71% 83.82%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 95.93% 97.50%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 94.14% 93.85%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.92% 91.11%
CHEMBL3776 Q14790 Caspase-8 92.69% 97.06%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.51% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.38% 96.09%
CHEMBL3308 P55212 Caspase-6 89.40% 97.56%
CHEMBL3837 P07711 Cathepsin L 88.56% 96.61%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.31% 89.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.28% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.17% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 86.98% 98.10%
CHEMBL1801 P00747 Plasminogen 86.90% 92.44%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.57% 92.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.36% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.19% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.17% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.84% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.94% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.68% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 82.60% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.13% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.00% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.86% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.37% 93.10%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.18% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.12% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.77% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.75% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.70% 90.08%
CHEMBL1255126 O15151 Protein Mdm4 80.32% 90.20%

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 10317178
LOTUS LTS0157809
wikiData Q104956158