PlantaeDB Logo
Login Sign-up

N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-11-methyldodec-2-enamide

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

Top
Internal ID a685d98e-5c7d-4adc-b686-21609663d49f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-11-methyldodec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)
InChI Key FIIRBPHYBLFBSD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H58N4O16
Molecular Weight 802.90 g/mol
Exact Mass 802.38478178 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -3.26
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 18

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-11-methyldodec-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6683 66.83%
Caco-2 - 0.8738 87.38%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5501 55.01%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8289 82.89%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4932 49.32%
P-glycoprotein inhibitior + 0.7015 70.15%
P-glycoprotein substrate + 0.6483 64.83%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate + 0.5792 57.92%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition + 0.8444 84.44%
CYP2C9 inhibition - 0.7900 79.00%
CYP2C19 inhibition - 0.7925 79.25%
CYP2D6 inhibition - 0.8903 89.03%
CYP1A2 inhibition - 0.8387 83.87%
CYP2C8 inhibition + 0.5264 52.64%
CYP inhibitory promiscuity - 0.7511 75.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5762 57.62%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8007 80.07%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5709 57.09%
skin sensitisation - 0.8833 88.33%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6546 65.46%
Acute Oral Toxicity (c) III 0.6659 66.59%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.7272 72.72%
Thyroid receptor binding + 0.5238 52.38%
Glucocorticoid receptor binding + 0.6516 65.16%
Aromatase binding + 0.5831 58.31%
PPAR gamma + 0.7392 73.92%
Honey bee toxicity - 0.7754 77.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5838 58.38%
Fish aquatic toxicity + 0.9682 96.82%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 99.08% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.18% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.73% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.08% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.24% 93.56%
CHEMBL2123 P51582 Pyrimidinergic receptor P2Y4 89.29% 93.39%
CHEMBL1937 Q92769 Histone deacetylase 2 88.26% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.03% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.37% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.56% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.40% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.11% 94.66%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.91% 95.83%
CHEMBL255 P29275 Adenosine A2b receptor 84.56% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.24% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.89% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.55% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.01% 89.67%
CHEMBL5255 O00206 Toll-like receptor 4 80.64% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.48% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.39% 86.92%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.34% 89.62%

Plants that contains it

Top
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

Top
PubChem 163027177
LOTUS LTS0144312
wikiData Q104995730