[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate

Details

• Internal ID: c2e106d9-e978-4cef-8b45-61f91de8411e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
• InChI: InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+/t4-,5-,6-,7+,8+/m0/s1
• InChI Key: UBTOEGCOMHAXGV-ANVGURCTSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₉S₂
• Molecular Weight: 333.30 g/mol
• Exact Mass: 333.01882340 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -2.33
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8312	83.12%
Caco-2	-	0.9326	93.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4872	48.72%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9400	94.00%
P-glycoprotein inhibitior	-	0.8980	89.80%
P-glycoprotein substrate	-	0.9356	93.56%
CYP3A4 substrate	+	0.5214	52.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.9757	97.57%
CYP2C9 inhibition	-	0.7706	77.06%
CYP2C19 inhibition	-	0.7274	72.74%
CYP2D6 inhibition	-	0.8684	86.84%
CYP1A2 inhibition	-	0.6921	69.21%
CYP2C8 inhibition	-	0.9240	92.40%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5648	56.48%
Eye corrosion	-	0.9586	95.86%
Eye irritation	-	0.9704	97.04%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.8780	87.80%
Ames mutagenesis	-	0.5878	58.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5606	56.06%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6699	66.99%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7717	77.17%
Acute Oral Toxicity (c)	III	0.5574	55.74%
Estrogen receptor binding	-	0.8286	82.86%
Androgen receptor binding	-	0.7504	75.04%
Thyroid receptor binding	-	0.5747	57.47%
Glucocorticoid receptor binding	-	0.7932	79.32%
Aromatase binding	-	0.6921	69.21%
PPAR gamma	-	0.5605	56.05%
Honey bee toxicity	-	0.6319	63.19%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	-	0.6086	60.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	94.95%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.37%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.34%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.71%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	88.33%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.93%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.65%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.15%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.56%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.77%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.62%	91.11%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.57%	96.09%

Plants that contains it

• Boscia senegalensis
• Capparis spinosa

Cross-Links

• PubChem: 154496672
• LOTUS: LTS0245515
• wikiData: Q105269637