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2-[[(Z,9S)-9-hydroxy-3-methyldec-2-enoyl]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 a3bfc5f9-3ff6-40f3-b60e-2fda68f81958
Taxonomy Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
IUPAC Name 2-[[(Z,9S)-9-hydroxy-3-methyldec-2-enoyl]amino]ethanesulfonic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H25NO5S/c1-11(6-4-3-5-7-12(2)15)10-13(16)14-8-9-20(17,18)19/h10,12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18,19)/b11-10-/t12-/m0/s1
InChI Key DLTCJRMUDCXJQX-WEHUKYGOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H25NO5S
Molecular Weight 307.41 g/mol
Exact Mass 307.14534407 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(Z,9S)-9-hydroxy-3-methyldec-2-enoyl]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 - 0.6726 67.26%
Caco-2 - 0.6495 64.95%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5142 51.42%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.9394 93.94%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8854 88.54%
OCT2 inhibitior - 0.8838 88.38%
BSEP inhibitior - 0.8037 80.37%
P-glycoprotein inhibitior - 0.9348 93.48%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.5521 55.21%
CYP2C9 substrate - 0.5924 59.24%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.9655 96.55%
CYP2C9 inhibition - 0.7948 79.48%
CYP2C19 inhibition - 0.7631 76.31%
CYP2D6 inhibition - 0.8680 86.80%
CYP1A2 inhibition - 0.7922 79.22%
CYP2C8 inhibition - 0.9485 94.85%
CYP inhibitory promiscuity - 0.9086 90.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.6445 64.45%
Eye corrosion - 0.9664 96.64%
Eye irritation - 0.9522 95.22%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.8995 89.95%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5255 52.55%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8009 80.09%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.8830 88.30%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7280 72.80%
Acute Oral Toxicity (c) III 0.5996 59.96%
Estrogen receptor binding - 0.7629 76.29%
Androgen receptor binding - 0.5415 54.15%
Thyroid receptor binding + 0.6440 64.40%
Glucocorticoid receptor binding + 0.6405 64.05%
Aromatase binding - 0.7995 79.95%
PPAR gamma + 0.6311 63.11%
Honey bee toxicity - 0.8700 87.00%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.6776 67.76%
Fish aquatic toxicity + 0.8893 88.93%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.96% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.95% 97.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.81% 85.31%
CHEMBL1829 O15379 Histone deacetylase 3 92.89% 95.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.43% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 90.95% 94.73%
CHEMBL3524 P56524 Histone deacetylase 4 90.70% 92.97%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.58% 96.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.13% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.39% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.88% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.79% 96.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.72% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.49% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.88% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 85.67% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.24% 94.33%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.44% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.18% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.76% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 83.75% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.65% 90.71%
CHEMBL1250348 P01106 Myc proto-oncogene protein 80.40% 96.97%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.21% 96.47%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.09% 89.44%

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 90683101
LOTUS LTS0234396
wikiData Q104984692