[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxy-2-[4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]ethanimidothioate

Details

• Internal ID: c6d46fa9-ea9f-4d30-9aad-dfdf2436f10c
• 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] (1Z)-N-sulfooxy-2-[4-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]ethanimidothioate
• InChI: InChI=1S/C20H29NO14S2/c1-8-13(23)15(25)17(27)19(32-8)33-10-4-2-9(3-5-10)6-12(21-35-37(29,30)31)36-20-18(28)16(26)14(24)11(7-22)34-20/h2-5,8,11,13-20,22-28H,6-7H2,1H3,(H,29,30,31)/b21-12-/t8-,11-,13-,14-,15-,16-,17+,18+,19-,20+/m0/s1
• InChI Key: DMPSBIMDSBBEQA-DMJJIJCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₉NO₁₄S₂
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.10294695 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.90
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7415	74.15%
Caco-2	-	0.8840	88.40%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4252	42.52%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6250	62.50%
P-glycoprotein inhibitior	-	0.5076	50.76%
P-glycoprotein substrate	-	0.7245	72.45%
CYP3A4 substrate	+	0.6091	60.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	-	0.7187	71.87%
CYP2C19 inhibition	-	0.6854	68.54%
CYP2D6 inhibition	-	0.8594	85.94%
CYP1A2 inhibition	-	0.6795	67.95%
CYP2C8 inhibition	-	0.5863	58.63%
CYP inhibitory promiscuity	-	0.8746	87.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5578	55.78%
Carcinogenicity (trinary)	Non-required	0.5474	54.74%
Eye corrosion	-	0.9681	96.81%
Eye irritation	-	0.9315	93.15%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.8943	89.43%
Ames mutagenesis	+	0.5230	52.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7139	71.39%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.7947	79.47%
skin sensitisation	-	0.8229	82.29%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7538	75.38%
Acute Oral Toxicity (c)	III	0.5696	56.96%
Estrogen receptor binding	+	0.6904	69.04%
Androgen receptor binding	-	0.5732	57.32%
Thyroid receptor binding	-	0.5454	54.54%
Glucocorticoid receptor binding	+	0.5634	56.34%
Aromatase binding	+	0.5402	54.02%
PPAR gamma	+	0.5493	54.93%
Honey bee toxicity	-	0.7147	71.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5750	57.50%
Fish aquatic toxicity	+	0.8076	80.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.54%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	95.04%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.55%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.60%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.05%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.21%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.13%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.19%	90.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.61%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.33%	99.17%

Plants that contains it

• Moringa peregrina

Cross-Links

• PubChem: 154496022
• LOTUS: LTS0162032
• wikiData: Q104985260