S-[2-[3-[[4-[[[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-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate

Details

• Internal ID: f3f5a987-3d41-49fa-8483-5534022b9dd0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
• IUPAC Name: S-[2-[3-[[4-[[[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-(3,4-dihydroxy-5-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)OC)O)O)O
• SMILES (Isomeric): 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)OC)O)O)O
• InChI: InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)
• InChI Key: ILSPFIPSQSFPCN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄N₇O₂₀P₃S
• Molecular Weight: 959.70 g/mol
• Exact Mass: 959.15746899 g/mol
• Topological Polar Surface Area (TPSA): 439.00 Ų
• XlogP: -4.30
• Atomic LogP (AlogP): -0.20
• H-Bond Acceptor: 22
• H-Bond Donor: 11
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9034	90.34%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3871	38.71%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8491	84.91%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.6661	66.61%
P-glycoprotein inhibitior	+	0.7457	74.57%
P-glycoprotein substrate	+	0.8291	82.91%
CYP3A4 substrate	+	0.7233	72.33%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8563	85.63%
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	+	0.8222	82.22%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5397	53.97%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7576	75.76%
Skin corrosion	-	0.9179	91.79%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5098	50.98%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.9137	91.37%
Acute Oral Toxicity (c)	III	0.5606	56.06%
Estrogen receptor binding	+	0.7508	75.08%
Androgen receptor binding	+	0.7153	71.53%
Thyroid receptor binding	+	0.6088	60.88%
Glucocorticoid receptor binding	+	0.6782	67.82%
Aromatase binding	+	0.6756	67.56%
PPAR gamma	+	0.7566	75.66%
Honey bee toxicity	-	0.6381	63.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9513	95.13%

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	99.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.83%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.12%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.76%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.31%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.19%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.56%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	95.51%	94.73%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.95%	91.03%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.74%	96.90%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	90.47%	80.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.58%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.47%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.91%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.68%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.48%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.02%	94.33%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	84.04%	98.21%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	83.84%	95.39%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.59%	82.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.94%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.12%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.68%	94.42%
CHEMBL3979	Q03181	Peroxisome proliferator-activated receptor delta	80.36%	93.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.26%	92.29%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.25%	97.36%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 194090
• LOTUS: LTS0226199
• wikiData: Q105115443