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(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R)-2-acetamido-1,4,5-trihydroxyhexan-3-yl]oxy-5-formamido-4-hydroxyoxane-2-carboxylic 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 4f6966a5-0857-4409-8e99-fa919c04c15f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R)-2-acetamido-1,4,5-trihydroxyhexan-3-yl]oxy-5-formamido-4-hydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H38N4O16/c1-6(30)12(33)16(9(4-28)26-7(2)31)40-22-10(25-5-29)14(35)17(19(43-22)21(38)39)41-23-11(27-8(3)32)13(34)15(36)18(42-23)20(24)37/h5-6,9-19,22-23,28,30,33-36H,4H2,1-3H3,(H2,24,37)(H,25,29)(H,26,31)(H,27,32)(H,38,39)/t6-,9+,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,22+,23+/m1/s1
InChI Key PFKPGJIRLGBSCS-XPQYTBFCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H38N4O16
Molecular Weight 626.60 g/mol
Exact Mass 626.22828114 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP -6.40
Atomic LogP (AlogP) -7.28
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-4,5-dihydroxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R)-2-acetamido-1,4,5-trihydroxyhexan-3-yl]oxy-5-formamido-4-hydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9747 97.47%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4106 41.06%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8846 88.46%
P-glycoprotein inhibitior - 0.4452 44.52%
P-glycoprotein substrate + 0.6248 62.48%
CYP3A4 substrate + 0.6521 65.21%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8815 88.15%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.8920 89.20%
CYP2C19 inhibition - 0.9289 92.89%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.9466 94.66%
CYP2C8 inhibition + 0.4509 45.09%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5962 59.62%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9283 92.83%
Skin irritation - 0.8189 81.89%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7439 74.39%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8530 85.30%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5471 54.71%
Acute Oral Toxicity (c) III 0.6021 60.21%
Estrogen receptor binding + 0.6349 63.49%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5800 58.00%
Aromatase binding - 0.4921 49.21%
PPAR gamma + 0.5894 58.94%
Honey bee toxicity - 0.7179 71.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity - 0.8829 88.29%

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 96.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.70% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.70% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.54% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.30% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 87.99% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.23% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.37% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.36% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.63% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.41% 95.89%
CHEMBL5028 O14672 ADAM10 82.97% 97.50%
CHEMBL3776 Q14790 Caspase-8 82.95% 97.06%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.78% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.25% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.06% 95.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.86% 97.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.16% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.41% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.20% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163028083
LOTUS LTS0243039
wikiData Q105207814