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[3-Acetyloxy-5-[(2-hydroxy-4-methoxy-4-oxobutyl)amino]-4-methyl-5-oxopentan-2-yl] dodecanoate

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 8d7eda73-6100-4a9f-b46a-ed7f19186f03
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
IUPAC Name [3-acetyloxy-5-[(2-hydroxy-4-methoxy-4-oxobutyl)amino]-4-methyl-5-oxopentan-2-yl] dodecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H45NO8/c1-6-7-8-9-10-11-12-13-14-15-22(29)33-19(3)24(34-20(4)27)18(2)25(31)26-17-21(28)16-23(30)32-5/h18-19,21,24,28H,6-17H2,1-5H3,(H,26,31)
InChI Key NKCAMZIYBHRHKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H45NO8
Molecular Weight 487.60 g/mol
Exact Mass 487.31451739 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Acetyloxy-5-[(2-hydroxy-4-methoxy-4-oxobutyl)amino]-4-methyl-5-oxopentan-2-yl] dodecanoate

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 - 0.7169 71.69%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8362 83.62%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.9232 92.32%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6806 68.06%
P-glycoprotein inhibitior + 0.6901 69.01%
P-glycoprotein substrate + 0.6289 62.89%
CYP3A4 substrate + 0.5499 54.99%
CYP2C9 substrate - 0.7874 78.74%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.6773 67.73%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8882 88.82%
CYP2D6 inhibition - 0.9001 90.01%
CYP1A2 inhibition - 0.8568 85.68%
CYP2C8 inhibition - 0.7500 75.00%
CYP inhibitory promiscuity - 0.9705 97.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6785 67.85%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.8913 89.13%
Skin corrosion - 0.9820 98.20%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4658 46.58%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9133 91.33%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.7023 70.23%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.6058 60.58%
Androgen receptor binding - 0.4925 49.25%
Thyroid receptor binding - 0.5717 57.17%
Glucocorticoid receptor binding + 0.6496 64.96%
Aromatase binding - 0.5226 52.26%
PPAR gamma - 0.5649 56.49%
Honey bee toxicity - 0.8647 86.47%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5689 56.89%
Fish aquatic toxicity - 0.5518 55.18%

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 98.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.06% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.75% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.52% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.60% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.38% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.21% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.65% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.20% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.13% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 87.92% 87.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.89% 85.14%
CHEMBL240 Q12809 HERG 87.28% 89.76%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.90% 82.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.76% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.61% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.94% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.67% 83.82%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.35% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.35% 92.08%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.26% 95.93%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.22% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 83.57% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.56% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.42% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.51% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.32% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.28% 95.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.56% 92.12%
CHEMBL255 P29275 Adenosine A2b receptor 80.57% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 80.44% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.36% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.13% 95.56%

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 21602046
LOTUS LTS0183974
wikiData Q104172580