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

Details

• Internal ID: 4353f217-d188-4979-a9ff-056d57b62c5c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(E)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
• SMILES (Canonical): C1=CC(=CC=C1CC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
• InChI: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9-,11-,12+,13-,14+/m1/s1
• InChI Key: WWBNBPSEKLOHJU-BXLHIMNRSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈NO₁₀S₂-
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.03721312 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.74
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6642	66.42%
Caco-2	-	0.8824	88.24%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3652	36.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8453	84.53%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6772	67.72%
P-glycoprotein inhibitior	-	0.7825	78.25%
P-glycoprotein substrate	-	0.8553	85.53%
CYP3A4 substrate	+	0.5309	53.09%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8458	84.58%
CYP3A4 inhibition	-	0.9220	92.20%
CYP2C9 inhibition	-	0.6999	69.99%
CYP2C19 inhibition	-	0.6503	65.03%
CYP2D6 inhibition	-	0.8566	85.66%
CYP1A2 inhibition	-	0.6290	62.90%
CYP2C8 inhibition	+	0.4857	48.57%
CYP inhibitory promiscuity	-	0.8783	87.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5351	53.51%
Carcinogenicity (trinary)	Non-required	0.5539	55.39%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.9087	90.87%
Skin irritation	-	0.7599	75.99%
Skin corrosion	-	0.8933	89.33%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5593	55.93%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8214	82.14%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4855	48.55%
Acute Oral Toxicity (c)	III	0.5719	57.19%
Estrogen receptor binding	+	0.6329	63.29%
Androgen receptor binding	+	0.5273	52.73%
Thyroid receptor binding	-	0.5474	54.74%
Glucocorticoid receptor binding	+	0.5504	55.04%
Aromatase binding	+	0.5582	55.82%
PPAR gamma	+	0.5901	59.01%
Honey bee toxicity	-	0.6495	64.95%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6005	60.05%
Fish aquatic toxicity	+	0.7478	74.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.67%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.69%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	89.51%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.42%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.38%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.05%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.73%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.41%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.42%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.10%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.37%	93.10%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.28%	89.67%

Plants that contains it

• Brassica juncea
• Papaver rhoeas
• Sinapis alba
• Sinomenium acutum

Cross-Links

• PubChem: 9601114
• NPASS: NPC313032