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S-[2-[3-[[(2R)-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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate

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 c35064eb-65a6-46e1-b629-f054c8eeb409
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Enoyl CoAs > 2-enoyl CoAs
IUPAC Name S-[2-[3-[[(2R)-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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24+,25+,26+,30+/m1/s1
InChI Key GBXZVJQQDAJGSO-KBJLHTFASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44N7O19P3S
Molecular Weight 943.70 g/mol
Exact Mass 943.16255437 g/mol
Topological Polar Surface Area (TPSA) 418.00 Ų
XlogP -3.90
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 21
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 S-[2-[3-[[(2R)-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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9034 90.34%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3871 38.71%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8311 83.11%
BSEP inhibitior + 0.7269 72.69%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8132 81.32%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 0.7978 79.78%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition + 0.5921 59.21%
CYP2C9 inhibition - 0.7210 72.10%
CYP2C19 inhibition - 0.7535 75.35%
CYP2D6 inhibition - 0.8332 83.32%
CYP1A2 inhibition - 0.8101 81.01%
CYP2C8 inhibition + 0.8304 83.04%
CYP inhibitory promiscuity - 0.8674 86.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5397 53.97%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9179 91.79%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4254 42.54%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5598 55.98%
skin sensitisation - 0.8378 83.78%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9179 91.79%
Acute Oral Toxicity (c) III 0.5606 56.06%
Estrogen receptor binding + 0.7769 77.69%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding + 0.6260 62.60%
Glucocorticoid receptor binding + 0.6717 67.17%
Aromatase binding + 0.6641 66.41%
PPAR gamma + 0.7645 76.45%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9513 95.13%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.93% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.15% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.44% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 95.24% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.22% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.05% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.33% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.11% 89.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.85% 91.03%
CHEMBL2535 P11166 Glucose transporter 92.13% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.20% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.03% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.31% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.39% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.03% 95.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.81% 80.33%
CHEMBL4208 P20618 Proteasome component C5 82.27% 90.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.09% 82.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.60% 100.00%
CHEMBL3891 P07384 Calpain 1 80.18% 93.04%

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.
Arabidopsis thaliana

Cross-Links

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PubChem 154496557
LOTUS LTS0212285
wikiData Q105006141