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[3-(Butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-2-(tetradecanoylamino)butanoate

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 51b93396-525e-48e8-9e90-ad9cc3d6afd9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars
IUPAC Name [3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-2-(tetradecanoylamino)butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H54N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-18-23(34)30-24(20(3)4)28(37)39-29-25(31-22(33)17-6-2)27(36)26(35)21(19-32)38-29/h20-21,24-27,29,32,35-36H,5-19H2,1-4H3,(H,30,34)(H,31,33)
InChI Key LGELFTOGZAFDTM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H54N2O8
Molecular Weight 558.70 g/mol
Exact Mass 558.38801669 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-(Butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-2-(tetradecanoylamino)butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7666 76.66%
Caco-2 - 0.8490 84.90%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8045 80.45%
OATP2B1 inhibitior - 0.5608 56.08%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5817 58.17%
P-glycoprotein inhibitior + 0.5732 57.32%
P-glycoprotein substrate - 0.5919 59.19%
CYP3A4 substrate + 0.6300 63.00%
CYP2C9 substrate - 0.8093 80.93%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.6106 61.06%
CYP2C9 inhibition - 0.9192 91.92%
CYP2C19 inhibition - 0.9157 91.57%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.9597 95.97%
CYP2C8 inhibition - 0.7436 74.36%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7064 70.64%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9198 91.98%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4788 47.88%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5468 54.68%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6349 63.49%
Acute Oral Toxicity (c) III 0.6832 68.32%
Estrogen receptor binding + 0.6217 62.17%
Androgen receptor binding - 0.6658 66.58%
Thyroid receptor binding - 0.5871 58.71%
Glucocorticoid receptor binding + 0.5565 55.65%
Aromatase binding + 0.5204 52.04%
PPAR gamma + 0.5584 55.84%
Honey bee toxicity - 0.8534 85.34%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5836 58.36%
Fish aquatic toxicity + 0.7154 71.54%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.84% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.88% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.84% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 95.52% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.39% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.93% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.88% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.16% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 93.65% 92.50%
CHEMBL220 P22303 Acetylcholinesterase 93.51% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.10% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 92.54% 89.63%
CHEMBL2996 Q05655 Protein kinase C delta 92.44% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.35% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.13% 96.61%
CHEMBL3776 Q14790 Caspase-8 90.10% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.22% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.97% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.43% 90.08%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.61% 94.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.95% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.86% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.72% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.56% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.38% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.06% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.83% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.12% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.97% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.34% 89.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.80% 96.37%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.05% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.71% 96.90%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.58% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.16% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.00% 100.00%

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 74336829
LOTUS LTS0097887
wikiData Q104170912