S-[2-[3-[[(2R)-4-[[[(2S,3S,4R,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-(3,4-dihydroxyphenyl)prop-2-enethioate

Details

• Internal ID: 34120507-85cb-4c06-938d-3b6048446a91
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
• IUPAC Name: S-[2-[3-[[(2R)-4-[[[(2S,3S,4R,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-(3,4-dihydroxyphenyl)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)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)/C=C/C4=CC(=C(C=C4)O)O)O
• InChI: InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23+,24+,25-,29-/m0/s1
• InChI Key: QHRGJMIMHCLHRG-KZCNESMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₇O₁₉P₃S
• Molecular Weight: 929.70 g/mol
• Exact Mass: 929.14690430 g/mol
• Topological Polar Surface Area (TPSA): 429.00 Ų
• XlogP: -4.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.55%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	96.35%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.29%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.13%	93.10%
CHEMBL1914	P06276	Butyrylcholinesterase	95.88%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	95.73%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.38%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.16%	89.34%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	93.81%	80.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.55%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.28%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.61%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.24%	95.89%
CHEMBL2535	P11166	Glucose transporter	84.76%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.97%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.98%	89.62%
CHEMBL4208	P20618	Proteasome component C5	81.66%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.53%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.02%	80.78%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.83%	100.00%
CHEMBL1881	P43116	Prostanoid EP2 receptor	80.23%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 163067956
• LOTUS: LTS0234222
• wikiData: Q105221109