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4-O-(4-O-Sulfonyl-N-acetylglucosamininyl)-5-methylhydroxy-L-proline-taurine

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 e4be24aa-9ecd-4655-b16f-9edb429f4ddf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name 2-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
InChI Key RPNZWZDLNYCCIG-HMMVDTEZSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C16H29N3O14S2
Molecular Weight 551.50 g/mol
Exact Mass 551.10909495 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -7.90
Atomic LogP (AlogP) -5.13
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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BLG
BUL
4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE
CHEMBL1231509
2-{[(4S,5R)-4-{[2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-glucopyranosyl]oxy}-5-(hydroxymethyl)-L-prolyl]amino}ethanesulfonic acid

2D Structure

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2D Structure of 4-O-(4-O-Sulfonyl-N-acetylglucosamininyl)-5-methylhydroxy-L-proline-taurine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8418 84.18%
Caco-2 - 0.9074 90.74%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4360 43.60%
OATP2B1 inhibitior - 0.5681 56.81%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7977 79.77%
P-glycoprotein inhibitior - 0.5492 54.92%
P-glycoprotein substrate + 0.6325 63.25%
CYP3A4 substrate + 0.6751 67.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8300 83.00%
CYP3A4 inhibition - 0.9818 98.18%
CYP2C9 inhibition - 0.8081 80.81%
CYP2C19 inhibition - 0.7815 78.15%
CYP2D6 inhibition - 0.8960 89.60%
CYP1A2 inhibition - 0.8722 87.22%
CYP2C8 inhibition - 0.6273 62.73%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5124 51.24%
Carcinogenicity (trinary) Non-required 0.6090 60.90%
Eye corrosion - 0.9779 97.79%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.7669 76.69%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5491 54.91%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5671 56.71%
skin sensitisation - 0.8381 83.81%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7343 73.43%
Acute Oral Toxicity (c) III 0.5716 57.16%
Estrogen receptor binding + 0.6197 61.97%
Androgen receptor binding + 0.5337 53.37%
Thyroid receptor binding - 0.5117 51.17%
Glucocorticoid receptor binding - 0.4691 46.91%
Aromatase binding + 0.5966 59.66%
PPAR gamma + 0.5634 56.34%
Honey bee toxicity - 0.6631 66.31%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.5819 58.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 96.13% 98.59%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.31% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 94.16% 83.82%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 93.83% 95.83%
CHEMBL226 P30542 Adenosine A1 receptor 93.50% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.85% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.44% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.73% 89.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.43% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 89.30% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.91% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.62% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.00% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 85.90% 92.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.49% 94.66%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.14% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.75% 96.21%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.75% 85.49%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.94% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.43% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.06% 90.08%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 81.79% 94.55%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.21% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.89% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.57% 98.05%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.27% 97.28%

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 444940
LOTUS LTS0180371
wikiData Q76105838