2-Amino-3-[5-hydroxyimino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentyl]sulfanylpropanoic acid

Details

• Internal ID: b82c9317-7172-470c-ae91-0dde70722d24
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Thioglycosides
• IUPAC Name: 2-amino-3-[5-hydroxyimino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentyl]sulfanylpropanoic acid
• InChI: InChI=1S/C14H26N2O8S2/c15-7(13(21)22)6-25-4-2-1-3-9(16-23)26-14-12(20)11(19)10(18)8(5-17)24-14/h7-8,10-12,14,17-20,23H,1-6,15H2,(H,21,22)
• InChI Key: HXXWOTACTCHYKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆N₂O₈S₂
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.11305814 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -1.38
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8096	80.96%
Caco-2	-	0.9174	91.74%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5083	50.83%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9649	96.49%
P-glycoprotein inhibitior	-	0.8216	82.16%
P-glycoprotein substrate	-	0.7787	77.87%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8365	83.65%
CYP3A4 inhibition	-	0.9353	93.53%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.7609	76.09%
CYP2D6 inhibition	-	0.8700	87.00%
CYP1A2 inhibition	-	0.7563	75.63%
CYP2C8 inhibition	-	0.7303	73.03%
CYP inhibitory promiscuity	-	0.9846	98.46%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8506	85.06%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.9575	95.75%
Skin irritation	-	0.7554	75.54%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.5478	54.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7395	73.95%
Acute Oral Toxicity (c)	III	0.5635	56.35%
Estrogen receptor binding	-	0.5903	59.03%
Androgen receptor binding	-	0.6416	64.16%
Thyroid receptor binding	+	0.6458	64.58%
Glucocorticoid receptor binding	+	0.6453	64.53%
Aromatase binding	-	0.5616	56.16%
PPAR gamma	+	0.5268	52.68%
Honey bee toxicity	-	0.8316	83.16%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.8611	86.11%

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	97.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	91.85%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.82%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.38%	92.29%
CHEMBL2514	O95665	Neurotensin receptor 2	87.21%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.30%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.80%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.45%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.49%	97.21%
CHEMBL2581	P07339	Cathepsin D	81.00%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162962097
• LOTUS: LTS0241546
• wikiData: Q105035193