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2-[[(5R,15S)-5,15-dihydroxyicosanoyl]amino]ethanesulfonic acid

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 9e0183a8-bf57-4cfd-a922-d7e0930d562f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name 2-[[(5R,15S)-5,15-dihydroxyicosanoyl]amino]ethanesulfonic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H45NO6S/c1-2-3-9-13-20(24)14-10-7-5-4-6-8-11-15-21(25)16-12-17-22(26)23-18-19-30(27,28)29/h20-21,24-25H,2-19H2,1H3,(H,23,26)(H,27,28,29)/t20-,21+/m0/s1
InChI Key DWWRBBLLAMAVQL-LEWJYISDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H45NO6S
Molecular Weight 451.70 g/mol
Exact Mass 451.29675933 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(5R,15S)-5,15-dihydroxyicosanoyl]amino]ethanesulfonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7643 76.43%
Caco-2 - 0.8209 82.09%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4935 49.35%
OATP2B1 inhibitior - 0.7094 70.94%
OATP1B1 inhibitior + 0.9419 94.19%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6330 63.30%
P-glycoprotein inhibitior - 0.6491 64.91%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate - 0.5084 50.84%
CYP2C9 substrate + 0.5853 58.53%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9667 96.67%
CYP2C9 inhibition - 0.8475 84.75%
CYP2C19 inhibition - 0.8259 82.59%
CYP2D6 inhibition - 0.9001 90.01%
CYP1A2 inhibition - 0.8252 82.52%
CYP2C8 inhibition - 0.9128 91.28%
CYP inhibitory promiscuity - 0.9300 93.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.6791 67.91%
Carcinogenicity (trinary) Non-required 0.6703 67.03%
Eye corrosion - 0.9704 97.04%
Eye irritation - 0.7105 71.05%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.8940 89.40%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6064 60.64%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8101 81.01%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.8222 82.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5110 51.10%
Acute Oral Toxicity (c) III 0.6407 64.07%
Estrogen receptor binding + 0.5838 58.38%
Androgen receptor binding - 0.7858 78.58%
Thyroid receptor binding + 0.5672 56.72%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding - 0.6139 61.39%
PPAR gamma + 0.5183 51.83%
Honey bee toxicity - 0.9539 95.39%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6689 66.89%
Fish aquatic toxicity + 0.7886 78.86%

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
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.78% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.38% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.50% 92.86%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.22% 91.81%
CHEMBL256 P0DMS8 Adenosine A3 receptor 88.97% 95.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.26% 92.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.81% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.64% 93.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.64% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.64% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 86.59% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.31% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.18% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.34% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.97% 90.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.58% 98.75%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 84.55% 92.26%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.35% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 84.35% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.13% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.98% 91.24%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.83% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 83.54% 91.19%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.14% 96.25%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.56% 90.24%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.43% 96.00%
CHEMBL283 P08254 Matrix metalloproteinase 3 81.33% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.61% 100.00%
CHEMBL3018 Q9Y5Y6 Matriptase 80.58% 98.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.56% 97.21%
CHEMBL230 P35354 Cyclooxygenase-2 80.14% 89.63%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.09% 95.34%

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 90781494
LOTUS LTS0251540
wikiData Q104990815