S-[2-[3-[[(2S)-4-[[[(2S,3S,4R,5R)-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-phenylprop-2-enethioate

Details

• Internal ID: 5aed34a8-390c-4b63-b30d-84eae0d005d5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Enoyl CoAs > 2-enoyl CoAs
• IUPAC Name: S-[2-[3-[[(2S)-4-[[[(2S,3S,4R,5R)-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-phenylprop-2-enethioate
• InChI: InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23+,24+,25+,29+/m0/s1
• InChI Key: JVNVHNHITFVWIX-WBHAVQPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₇O₁₇P₃S
• Molecular Weight: 897.70 g/mol
• Exact Mass: 897.15707506 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 19
• H-Bond Donor: 9
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8971	89.71%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3663	36.63%
OATP2B1 inhibitior	-	0.7152	71.52%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8099	80.99%
BSEP inhibitior	+	0.7963	79.63%
P-glycoprotein inhibitior	+	0.7481	74.81%
P-glycoprotein substrate	+	0.7869	78.69%
CYP3A4 substrate	+	0.7107	71.07%
CYP2C9 substrate	-	0.7976	79.76%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.5750	57.50%
CYP2C9 inhibition	-	0.7649	76.49%
CYP2C19 inhibition	-	0.7648	76.48%
CYP2D6 inhibition	-	0.8415	84.15%
CYP1A2 inhibition	-	0.8161	81.61%
CYP2C8 inhibition	+	0.8144	81.44%
CYP inhibitory promiscuity	-	0.8695	86.95%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5196	51.96%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.9035	90.35%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6522	65.22%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	-	0.5689	56.89%
skin sensitisation	-	0.8344	83.44%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8659	86.59%
Acute Oral Toxicity (c)	III	0.5445	54.45%
Estrogen receptor binding	+	0.7896	78.96%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.6250	62.50%
Glucocorticoid receptor binding	+	0.6691	66.91%
Aromatase binding	+	0.6195	61.95%
PPAR gamma	+	0.7493	74.93%
Honey bee toxicity	-	0.6525	65.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9537	95.37%

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	99.12%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.11%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.06%	99.23%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.87%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.50%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.23%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	95.12%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.86%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	89.30%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.19%	94.62%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	88.07%	80.33%
CHEMBL5028	O14672	ADAM10	86.86%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.83%	93.10%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.33%	93.81%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 154496349
• LOTUS: LTS0052142
• wikiData: Q105135864