PlantaeDB Logo
Login Sign-up

[1-[[2-[(3-Hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate

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 14f90e86-160e-4330-a501-9e1cc7c6c871
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H70N2O7/c1-31(2)24-20-16-12-8-6-10-14-18-22-26-33(28-35(42)39-29-36(43)40-34(30-41)38(45)46-5)47-37(44)27-23-19-15-11-7-9-13-17-21-25-32(3)4/h15,19,31-34,41H,6-14,16-18,20-30H2,1-5H3,(H,39,42)(H,40,43)
InChI Key SSEOXPGJAKAHJQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H70N2O7
Molecular Weight 667.00 g/mol
Exact Mass 666.51830258 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 7.72
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 31

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [1-[[2-[(3-Hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6081 60.81%
Caco-2 - 0.8432 84.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8422 84.22%
OATP2B1 inhibitior + 0.5773 57.73%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9059 90.59%
P-glycoprotein inhibitior + 0.7350 73.50%
P-glycoprotein substrate - 0.5108 51.08%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.7091 70.91%
CYP2C9 inhibition - 0.8636 86.36%
CYP2C19 inhibition - 0.8782 87.82%
CYP2D6 inhibition - 0.8722 87.22%
CYP1A2 inhibition - 0.8886 88.86%
CYP2C8 inhibition - 0.7327 73.27%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6421 64.21%
Eye corrosion - 0.9743 97.43%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.8200 82.00%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4335 43.35%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.6002 60.02%
Acute Oral Toxicity (c) III 0.6629 66.29%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5506 55.06%
Glucocorticoid receptor binding + 0.5785 57.85%
Aromatase binding - 0.4935 49.35%
PPAR gamma + 0.5745 57.45%
Honey bee toxicity - 0.8680 86.80%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5624 56.24%
Fish aquatic toxicity - 0.4508 45.08%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.66% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 93.05% 89.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.51% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.48% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.10% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 92.07% 92.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.02% 94.45%
CHEMBL2664 P23526 Adenosylhomocysteinase 90.84% 86.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.40% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.84% 96.00%
CHEMBL236 P41143 Delta opioid receptor 89.04% 99.35%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.58% 95.71%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.36% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.24% 89.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.67% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.16% 96.95%
CHEMBL1255126 O15151 Protein Mdm4 85.11% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 84.86% 94.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.29% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.43% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.95% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.92% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL2885 P07451 Carbonic anhydrase III 82.14% 87.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.57% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.54% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.45% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.03% 96.25%

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 162815318
LOTUS LTS0261416
wikiData Q104197596