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[3-Methoxy-2-(2-methylhexadec-2-enoylamino)propyl] acetate

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 cdcdb0c6-8059-47b1-a109-cfb1633eb021
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [3-methoxy-2-(2-methylhexadec-2-enoylamino)propyl] acetate
SMILES (Canonical) CCCCCCCCCCCCCC=C(C)C(=O)NC(COC)COC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCC=C(C)C(=O)NC(COC)COC(=O)C
InChI InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)23(26)24-22(18-27-4)19-28-21(3)25/h17,22H,5-16,18-19H2,1-4H3,(H,24,26)
InChI Key FPCGSXVPELFJGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H43NO4
Molecular Weight 397.60 g/mol
Exact Mass 397.31920885 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.33
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Methoxy-2-(2-methylhexadec-2-enoylamino)propyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9531 95.31%
Caco-2 + 0.5879 58.79%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6231 62.31%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.7672 76.72%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8615 86.15%
P-glycoprotein inhibitior + 0.6034 60.34%
P-glycoprotein substrate - 0.6652 66.52%
CYP3A4 substrate + 0.5665 56.65%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8902 89.02%
CYP3A4 inhibition - 0.8780 87.80%
CYP2C9 inhibition - 0.7294 72.94%
CYP2C19 inhibition - 0.6448 64.48%
CYP2D6 inhibition - 0.8746 87.46%
CYP1A2 inhibition - 0.6905 69.05%
CYP2C8 inhibition - 0.7999 79.99%
CYP inhibitory promiscuity - 0.7798 77.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5666 56.66%
Eye corrosion - 0.9603 96.03%
Eye irritation - 0.6520 65.20%
Skin irritation - 0.7200 72.00%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7507 75.07%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5414 54.14%
skin sensitisation - 0.8823 88.23%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.7719 77.19%
Acute Oral Toxicity (c) III 0.6362 63.62%
Estrogen receptor binding - 0.5194 51.94%
Androgen receptor binding - 0.7385 73.85%
Thyroid receptor binding + 0.5553 55.53%
Glucocorticoid receptor binding - 0.5709 57.09%
Aromatase binding - 0.7079 70.79%
PPAR gamma + 0.5434 54.34%
Honey bee toxicity - 0.9410 94.10%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.7003 70.03%
Fish aquatic toxicity + 0.9286 92.86%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 96.68% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.14% 97.29%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 94.84% 89.63%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.01% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.28% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.61% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.14% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.86% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.71% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.40% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 87.57% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.20% 85.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.66% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.00% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 85.83% 94.73%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.76% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.58% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.93% 89.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.47% 90.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.60% 92.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.59% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.48% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.47% 96.90%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.12% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.60% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.15% 92.08%

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 162918240
LOTUS LTS0239590
wikiData Q104166641