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4-[2-[3-[[(2R)-4-[[[(2S,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]ethylsulfanyl]-4-oxobutanoic acid

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 5e5de014-e199-423f-a17b-09bb9629d230
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
IUPAC Name 4-[2-[3-[[(2R)-4-[[[(2S,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]ethylsulfanyl]-4-oxobutanoic acid
SMILES (Canonical) CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O
SMILES (Isomeric) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O
InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20-,24-/m0/s1
InChI Key VNOYUJKHFWYWIR-MTKRSLOGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40N7O19P3S
Molecular Weight 867.60 g/mol
Exact Mass 867.13125424 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP -6.20
Atomic LogP (AlogP) -1.47
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[3-[[(2R)-4-[[[(2S,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]ethylsulfanyl]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7410 74.10%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.3983 39.83%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.7154 71.54%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.7953 79.53%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.7851 78.51%
CYP2C9 inhibition - 0.7975 79.75%
CYP2C19 inhibition - 0.7706 77.06%
CYP2D6 inhibition - 0.8382 83.82%
CYP1A2 inhibition - 0.8091 80.91%
CYP2C8 inhibition + 0.7380 73.80%
CYP inhibitory promiscuity - 0.8953 89.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5307 53.07%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4534 45.34%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5423 54.23%
skin sensitisation - 0.8356 83.56%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8465 84.65%
Acute Oral Toxicity (c) III 0.5297 52.97%
Estrogen receptor binding + 0.7905 79.05%
Androgen receptor binding + 0.6483 64.83%
Thyroid receptor binding + 0.5905 59.05%
Glucocorticoid receptor binding + 0.6639 66.39%
Aromatase binding + 0.6853 68.53%
PPAR gamma + 0.7201 72.01%
Honey bee toxicity - 0.7030 70.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9134 91.34%

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 99.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.62% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.81% 99.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 94.66% 80.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.73% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 93.60% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.97% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.36% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.14% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.21% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 88.01% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 85.19% 93.95%
CHEMBL3891 P07384 Calpain 1 83.98% 93.04%
CHEMBL1881 P43116 Prostanoid EP2 receptor 83.83% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.70% 90.17%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.26% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.24% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.13% 95.93%
CHEMBL5028 O14672 ADAM10 80.43% 97.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.13% 92.29%

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 162863677
LOTUS LTS0270431
wikiData Q105289825