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

Details

• 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): 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)C=CC4=CC(=C(C=C4)O)OC)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)/C=C/C4=CC(=C(C=C4)O)OC)O
• 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

• 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

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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

• Arabidopsis thaliana

Cross-Links

• PubChem: 154496557
• LOTUS: LTS0212285
• wikiData: Q105006141