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ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate

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 27cc2fa1-eb9e-4a89-ba4a-97215a243821
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H72N2O10/c1-4-47-37(46)39-28(3)30(42)24-20-16-13-15-19-23-29(41)22-18-14-11-9-7-5-6-8-10-12-17-21-25-31(27(2)38)48-36-35(45)34(44)33(43)32(26-40)49-36/h27-28,30-36,40,42-45H,4-26,38H2,1-3H3,(H,39,46)
InChI Key SSVLYPINHRVZED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H72N2O10
Molecular Weight 705.00 g/mol
Exact Mass 704.51869650 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7354 73.54%
Caco-2 - 0.8519 85.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6972 69.72%
OATP2B1 inhibitior - 0.5602 56.02%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4509 45.09%
P-glycoprotein inhibitior + 0.6751 67.51%
P-glycoprotein substrate - 0.6464 64.64%
CYP3A4 substrate + 0.6410 64.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8267 82.67%
CYP3A4 inhibition - 0.6983 69.83%
CYP2C9 inhibition - 0.9231 92.31%
CYP2C19 inhibition - 0.8370 83.70%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition - 0.7631 76.31%
CYP inhibitory promiscuity - 0.9756 97.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6522 65.22%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7970 79.70%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6596 65.96%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8915 89.15%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5977 59.77%
Acute Oral Toxicity (c) III 0.6713 67.13%
Estrogen receptor binding + 0.6826 68.26%
Androgen receptor binding - 0.6124 61.24%
Thyroid receptor binding - 0.5864 58.64%
Glucocorticoid receptor binding + 0.5543 55.43%
Aromatase binding + 0.6493 64.93%
PPAR gamma + 0.6343 63.43%
Honey bee toxicity - 0.7812 78.12%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6576 65.76%
Fish aquatic toxicity - 0.4476 44.76%

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 99.99% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 98.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 98.19% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.00% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.45% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.45% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 93.30% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.78% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.65% 95.58%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.58% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 89.39% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.31% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.47% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.39% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.38% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.05% 82.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.78% 97.47%
CHEMBL2514 O95665 Neurotensin receptor 2 84.32% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.49% 92.86%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.78% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.28% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.27% 91.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.08% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.84% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 80.83% 94.75%
CHEMBL2885 P07451 Carbonic anhydrase III 80.42% 87.45%
CHEMBL1829 O15379 Histone deacetylase 3 80.41% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.41% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.10% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.03% 98.05%

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 72968922
LOTUS LTS0236010
wikiData Q105259976