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S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylbutanethioate

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 8711930e-459b-4abb-a21e-3b026f817b38
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
IUPAC Name S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylbutanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)
InChI Key LYNVNYDEQMMNMZ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44N7O17P3S
Molecular Weight 851.70 g/mol
Exact Mass 851.17272513 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -0.29
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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SCHEMBL2935253
Q2813821

2D Structure

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2D Structure of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylbutanethioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8596 85.96%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.3743 37.43%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.8623 86.23%
OCT2 inhibitior - 0.8599 85.99%
BSEP inhibitior + 0.7578 75.78%
P-glycoprotein inhibitior + 0.7392 73.92%
P-glycoprotein substrate + 0.8035 80.35%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8571 85.71%
CYP3A4 inhibition - 0.6233 62.33%
CYP2C9 inhibition - 0.7702 77.02%
CYP2C19 inhibition - 0.7465 74.65%
CYP2D6 inhibition - 0.8271 82.71%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.7354 73.54%
CYP inhibitory promiscuity - 0.9109 91.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4182 41.82%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5348 53.48%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8619 86.19%
Acute Oral Toxicity (c) III 0.5479 54.79%
Estrogen receptor binding + 0.7865 78.65%
Androgen receptor binding + 0.6748 67.48%
Thyroid receptor binding + 0.5948 59.48%
Glucocorticoid receptor binding + 0.6860 68.60%
Aromatase binding + 0.6850 68.50%
PPAR gamma + 0.7365 73.65%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9078 90.78%

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 99.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.47% 89.34%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 96.92% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.48% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.13% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.31% 94.73%
CHEMBL1914 P06276 Butyrylcholinesterase 92.18% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.10% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 90.15% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.08% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.74% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 89.43% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.37% 96.90%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 88.04% 95.39%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.56% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.98% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.81% 96.00%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 86.59% 93.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.41% 97.25%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.84% 99.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.47% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.29% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.20% 90.71%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.15% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.03% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.35% 94.33%
CHEMBL1881 P43116 Prostanoid EP2 receptor 81.33% 93.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.04% 88.84%
CHEMBL2535 P11166 Glucose transporter 80.00% 98.75%

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 54
LOTUS LTS0055024
wikiData Q105159450