PlantaeDB Logo
Login Sign-up

N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]butanamide

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

Top
Internal ID 6a3faa0b-7569-426a-8755-504cd3a9e20c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
IUPAC Name N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H26N2O6/c1-4-5-13(21)17-12(7-19)15(23)18-11(6-10(2)3)14(22)16(8-20)9-24-16/h11-12,19-20H,2,4-9H2,1,3H3,(H,17,21)(H,18,23)
InChI Key JVPIPRZCKOLWKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H26N2O6
Molecular Weight 342.39 g/mol
Exact Mass 342.17908655 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.95
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]butanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7222 72.22%
Caco-2 - 0.7468 74.68%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6547 65.47%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8881 88.81%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9084 90.84%
OCT2 inhibitior - 0.9343 93.43%
BSEP inhibitior - 0.9317 93.17%
P-glycoprotein inhibitior - 0.8768 87.68%
P-glycoprotein substrate + 0.5098 50.98%
CYP3A4 substrate + 0.5712 57.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.7137 71.37%
CYP2C9 inhibition - 0.8143 81.43%
CYP2C19 inhibition - 0.7848 78.48%
CYP2D6 inhibition - 0.8649 86.49%
CYP1A2 inhibition - 0.8112 81.12%
CYP2C8 inhibition - 0.7920 79.20%
CYP inhibitory promiscuity - 0.9383 93.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5936 59.36%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9753 97.53%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7536 75.36%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5166 51.66%
skin sensitisation - 0.8292 82.92%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.9031 90.31%
Acute Oral Toxicity (c) III 0.5938 59.38%
Estrogen receptor binding - 0.5539 55.39%
Androgen receptor binding - 0.5609 56.09%
Thyroid receptor binding + 0.5700 57.00%
Glucocorticoid receptor binding + 0.5990 59.90%
Aromatase binding - 0.4922 49.22%
PPAR gamma - 0.5151 51.51%
Honey bee toxicity - 0.8695 86.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.4505 45.05%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 97.32% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.15% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 92.92% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.65% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.92% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.79% 89.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.56% 97.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.80% 92.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.02% 94.66%
CHEMBL3776 Q14790 Caspase-8 85.85% 97.06%
CHEMBL3468 P55210 Caspase-7 85.84% 95.68%
CHEMBL259 P32245 Melanocortin receptor 4 85.63% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.52% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.37% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.88% 93.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.54% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL3308 P55212 Caspase-6 82.21% 97.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.54% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.67% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.22% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.14% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 80.10% 90.20%

Plants that contains it

Top
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

Top
PubChem 85040438
LOTUS LTS0149891
wikiData Q104169913