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[(1S)-1-carboxy-3-[(2S)-2-hydroxy-3-[(E)-2,2,4-trimethyl-3-oxohexadec-4-enoyl]oxypropoxy]propyl]-trimethylazanium

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 83be4d32-e302-4c81-b80d-c03fa38418a9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name [(1S)-1-carboxy-3-[(2S)-2-hydroxy-3-[(E)-2,2,4-trimethyl-3-oxohexadec-4-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H53NO7/c1-8-9-10-11-12-13-14-15-16-17-18-23(2)26(32)29(3,4)28(35)37-22-24(31)21-36-20-19-25(27(33)34)30(5,6)7/h18,24-25,31H,8-17,19-22H2,1-7H3/p+1/b23-18+/t24-,25-/m0/s1
InChI Key NXAYEJXOTSDSHG-ODINOTFKSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H54NO7+
Molecular Weight 528.70 g/mol
Exact Mass 528.39002806 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 22

Synonyms

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[(1S)-1-carboxy-3-[(2S)-2-hydroxy-3-[(E)-2,2,4-trimethyl-3-oxohexadec-4-enoyl]oxypropoxy]propyl]-trimethylazanium

2D Structure

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2D Structure of [(1S)-1-carboxy-3-[(2S)-2-hydroxy-3-[(E)-2,2,4-trimethyl-3-oxohexadec-4-enoyl]oxypropoxy]propyl]-trimethylazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8465 84.65%
Caco-2 - 0.7504 75.04%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6218 62.18%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8700 87.00%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.6963 69.63%
P-glycoprotein substrate - 0.5442 54.42%
CYP3A4 substrate + 0.6027 60.27%
CYP2C9 substrate - 0.5900 59.00%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.8348 83.48%
CYP2C9 inhibition - 0.8380 83.80%
CYP2C19 inhibition - 0.7928 79.28%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.8540 85.40%
CYP2C8 inhibition - 0.5905 59.05%
CYP inhibitory promiscuity - 0.9638 96.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4775 47.75%
Eye corrosion - 0.9648 96.48%
Eye irritation - 0.8710 87.10%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6883 68.83%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.7637 76.37%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8322 83.22%
Acute Oral Toxicity (c) III 0.6011 60.11%
Estrogen receptor binding + 0.7001 70.01%
Androgen receptor binding - 0.4826 48.26%
Thyroid receptor binding - 0.5437 54.37%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5610 56.10%
PPAR gamma - 0.5302 53.02%
Honey bee toxicity - 0.9257 92.57%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5324 53.24%
Fish aquatic toxicity + 0.7855 78.55%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.84% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.77% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.48% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.66% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.25% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 90.94% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.49% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.23% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.77% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.80% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 86.94% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.47% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.15% 94.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.80% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.46% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.11% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.90% 94.33%
CHEMBL2885 P07451 Carbonic anhydrase III 83.83% 87.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.28% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.27% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.93% 91.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.28% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 81.00% 90.17%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.59% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.57% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.51% 97.21%

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 118714358
LOTUS LTS0089871
wikiData Q105186904