potassium [(E)-[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-2-enylidene]amino] sulfate

Details

• Internal ID: 3e052c63-44aa-4038-8b64-ce818be3173d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates
• IUPAC Name: potassium [(E)-[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-2-enylidene]amino] sulfate
• InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2-3,5,7-10,12-15H,4H2,1H3,(H,16,17,18);/q;+1/p-1/b3-2+,11-6+;/t5-,7-,8+,9-,10+;/m1./s1
• InChI Key: LOGFQEBKOJFOBQ-YIRFALCESA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆KNO₉S₂
• Molecular Weight: 397.50 g/mol
• Exact Mass: 396.99035492 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -5.11
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7547	75.47%
Caco-2	-	0.9118	91.18%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4020	40.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9194	91.94%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.8932	89.32%
CYP3A4 substrate	+	0.5314	53.14%
CYP2C9 substrate	-	0.7969	79.69%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.7264	72.64%
CYP2C19 inhibition	-	0.6790	67.90%
CYP2D6 inhibition	-	0.8560	85.60%
CYP1A2 inhibition	-	0.6561	65.61%
CYP2C8 inhibition	-	0.8501	85.01%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5587	55.87%
Carcinogenicity (trinary)	Non-required	0.5480	54.80%
Eye corrosion	-	0.9665	96.65%
Eye irritation	-	0.9507	95.07%
Skin irritation	-	0.7558	75.58%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4484	44.84%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8145	81.45%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	-	0.7904	79.04%
Androgen receptor binding	-	0.6397	63.97%
Thyroid receptor binding	-	0.7111	71.11%
Glucocorticoid receptor binding	-	0.5771	57.71%
Aromatase binding	-	0.7394	73.94%
PPAR gamma	-	0.5252	52.52%
Honey bee toxicity	-	0.6095	60.95%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	-	0.3854	38.54%

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	96.63%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.12%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.48%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.29%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.20%	86.92%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.93%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.84%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.18%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44630473
• NPASS: NPC240328