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N-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxydocosanamide

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 b7f76acc-c9b9-4746-b90b-2ee54c662017
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxydocosanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H94N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-41(54)47(58)50-39(36-59-48-43(49-38(4)52)46(57)45(56)42(35-51)60-48)44(55)40(53)33-30-27-24-22-19-20-23-26-29-32-37(2)3/h37,39-46,48,51,53-57H,5-36H2,1-4H3,(H,49,52)(H,50,58)
InChI Key OBRWTLVNTHCDQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H94N2O10
Molecular Weight 859.30 g/mol
Exact Mass 858.69084720 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 12.90
Atomic LogP (AlogP) 7.89
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxydocosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8020 80.20%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 0.5650 56.50%
OATP1B1 inhibitior + 0.7875 78.75%
OATP1B3 inhibitior + 0.8987 89.87%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8021 80.21%
P-glycoprotein inhibitior + 0.6983 69.83%
P-glycoprotein substrate + 0.6050 60.50%
CYP3A4 substrate + 0.6721 67.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.6454 64.54%
CYP2C9 inhibition - 0.9331 93.31%
CYP2C19 inhibition - 0.9227 92.27%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9599 95.99%
CYP2C8 inhibition - 0.6880 68.80%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6875 68.75%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7876 78.76%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3644 36.44%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5818 58.18%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7477 74.77%
Acute Oral Toxicity (c) III 0.6812 68.12%
Estrogen receptor binding + 0.7652 76.52%
Androgen receptor binding - 0.4868 48.68%
Thyroid receptor binding - 0.5985 59.85%
Glucocorticoid receptor binding + 0.5654 56.54%
Aromatase binding + 0.6673 66.73%
PPAR gamma + 0.6688 66.88%
Honey bee toxicity - 0.8529 85.29%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5405 54.05%
Fish aquatic toxicity + 0.6583 65.83%

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 99.47% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.04% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.44% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.49% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.04% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.76% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 93.91% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.88% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.85% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 91.76% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.45% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.70% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.89% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.55% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.31% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.20% 90.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.22% 82.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.78% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.06% 96.21%
CHEMBL3776 Q14790 Caspase-8 85.63% 97.06%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.23% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.77% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 84.52% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.18% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.04% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.50% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.19% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.78% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.67% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.64% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 81.38% 95.93%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.29% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.47% 94.66%

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 85084641
LOTUS LTS0148492
wikiData Q105189138