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

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 36341c61-0d57-47ea-9733-a5f40291f528
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 3-oxo-acyl CoAs
IUPAC Name S-[2-[3-[[(2S)-4-[[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19+,20-,24+/m1/s1
InChI Key OJFDKHTZOUZBOS-ZKSZURHHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40N7O18P3S
Molecular Weight 851.60 g/mol
Exact Mass 851.13633962 g/mol
Topological Polar Surface Area (TPSA) 406.00 Ų
XlogP -5.80
Atomic LogP (AlogP) -1.36
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8318 83.18%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.3527 35.27%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8599 85.99%
BSEP inhibitior + 0.7834 78.34%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.7957 79.57%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 0.7905 79.05%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition - 0.6720 67.20%
CYP2C9 inhibition - 0.7918 79.18%
CYP2C19 inhibition - 0.7752 77.52%
CYP2D6 inhibition - 0.8437 84.37%
CYP1A2 inhibition - 0.8276 82.76%
CYP2C8 inhibition + 0.7216 72.16%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5310 53.10%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3868 38.68%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5223 52.23%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7957 79.57%
Acute Oral Toxicity (c) III 0.5440 54.40%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.6550 65.50%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding + 0.6752 67.52%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.7299 72.99%
Honey bee toxicity - 0.6671 66.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8651 86.51%

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 99.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.38% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.23% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.21% 99.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 95.80% 80.33%
CHEMBL3401 O75469 Pregnane X receptor 95.22% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.03% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.17% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.79% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.71% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.00% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.96% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.93% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.61% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.54% 100.00%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.62% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.37% 92.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.32% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.67% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.20% 94.33%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 81.57% 93.95%

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 163067831
LOTUS LTS0225394
wikiData Q105193048