(Z)-3-methylsulfanyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide

Details

• Internal ID: 74f88287-9dbb-4620-a696-d0d3ca29704d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (Z)-3-methylsulfanyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide
• InChI: InChI=1S/C12H21NO7S/c1-21-5-2-8(15)13-3-4-19-12-11(18)10(17)9(16)7(6-14)20-12/h2,5,7,9-12,14,16-18H,3-4,6H2,1H3,(H,13,15)/b5-2-/t7-,9-,10+,11-,12-/m1/s1
• InChI Key: FISKBHZVUFLWDZ-FWMXLVEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁NO₇S
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.10387318 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.20
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8831	88.31%
Caco-2	-	0.8889	88.89%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6942	69.42%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8793	87.93%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9135	91.35%
P-glycoprotein inhibitior	-	0.9050	90.50%
P-glycoprotein substrate	-	0.8356	83.56%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9749	97.49%
CYP2C9 inhibition	-	0.9078	90.78%
CYP2C19 inhibition	-	0.9012	90.12%
CYP2D6 inhibition	-	0.8639	86.39%
CYP1A2 inhibition	-	0.9126	91.26%
CYP2C8 inhibition	-	0.8017	80.17%
CYP inhibitory promiscuity	-	0.9086	90.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7263	72.63%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9872	98.72%
Skin irritation	-	0.7844	78.44%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5647	56.47%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.7284	72.84%
skin sensitisation	-	0.8889	88.89%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5510	55.10%
Acute Oral Toxicity (c)	III	0.5981	59.81%
Estrogen receptor binding	-	0.5205	52.05%
Androgen receptor binding	-	0.6282	62.82%
Thyroid receptor binding	+	0.6057	60.57%
Glucocorticoid receptor binding	-	0.6221	62.21%
Aromatase binding	-	0.6802	68.02%
PPAR gamma	-	0.5221	52.21%
Honey bee toxicity	-	0.7612	76.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9774	97.74%

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	95.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.85%	89.34%
CHEMBL2581	P07339	Cathepsin D	88.66%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.20%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.04%	97.47%
CHEMBL3401	O75469	Pregnane X receptor	86.02%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.72%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	84.68%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.16%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.91%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.76%	96.95%

Plants that contains it

• Entada rheedii

Cross-Links

• PubChem: 53237635
• LOTUS: LTS0002842
• wikiData: Q104995842