[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate

Details

• Internal ID: 3cf40d37-5a14-497c-aa58-7525f491b687
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate
• InChI: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+/t11-,13-,14+,15-,17+/m1/s1
• InChI Key: CGAALQATDWOQFD-DLRNHMSSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₁₁S₂
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.07125290 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.71
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

• CHEBI:145995
• Q64005964

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7849	78.49%
Caco-2	-	0.8759	87.59%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4761	47.61%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5172	51.72%
P-glycoprotein inhibitior	-	0.6121	61.21%
P-glycoprotein substrate	-	0.7992	79.92%
CYP3A4 substrate	+	0.5810	58.10%
CYP2C9 substrate	-	0.7988	79.88%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.9604	96.04%
CYP2C9 inhibition	-	0.7113	71.13%
CYP2C19 inhibition	-	0.7102	71.02%
CYP2D6 inhibition	-	0.8675	86.75%
CYP1A2 inhibition	-	0.7058	70.58%
CYP2C8 inhibition	+	0.4737	47.37%
CYP inhibitory promiscuity	-	0.9147	91.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5613	56.13%
Carcinogenicity (trinary)	Non-required	0.5524	55.24%
Eye corrosion	-	0.9701	97.01%
Eye irritation	-	0.9494	94.94%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5508	55.08%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8260	82.60%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5783	57.83%
Acute Oral Toxicity (c)	III	0.5669	56.69%
Estrogen receptor binding	+	0.6884	68.84%
Androgen receptor binding	-	0.5210	52.10%
Thyroid receptor binding	-	0.5763	57.63%
Glucocorticoid receptor binding	-	0.6094	60.94%
Aromatase binding	+	0.5507	55.07%
PPAR gamma	+	0.5423	54.23%
Honey bee toxicity	-	0.8252	82.52%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7300	73.00%

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	93.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	90.82%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.40%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.29%	85.31%
CHEMBL3401	O75469	Pregnane X receptor	88.53%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.93%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.85%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.44%	94.62%

Plants that contains it

• Malcolmia maritima

Cross-Links

• PubChem: 90658421
• LOTUS: LTS0115477
• wikiData: Q76804818