(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid

Details

• Internal ID: 4c4f4102-b3f6-4bd6-b100-acc6eb73a347
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
• SMILES (Canonical): C[As](=O)(C)CC1C(C(C(O1)OCC(CS(=O)(=O)O)O)O)O
• SMILES (Isomeric): C[As](=O)(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@H](CS(=O)(=O)O)O)O)O
• InChI: InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/t6-,7-,8-,9-,10-/m1/s1
• InChI Key: KSWXPPREIUKIQL-VVULQXIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₁AsO₉S
• Molecular Weight: 392.26 g/mol
• Exact Mass: 392.012223 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.67
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7469	74.69%
Caco-2	-	0.7634	76.34%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4473	44.73%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8874	88.74%
P-glycoprotein inhibitior	-	0.8024	80.24%
P-glycoprotein substrate	-	0.9170	91.70%
CYP3A4 substrate	+	0.5076	50.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9603	96.03%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	-	0.7211	72.11%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.7141	71.41%
CYP2C8 inhibition	-	0.9293	92.93%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5935	59.35%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.8840	88.40%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5644	56.44%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8258	82.58%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7955	79.55%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.6227	62.27%
Androgen receptor binding	-	0.6789	67.89%
Thyroid receptor binding	+	0.5187	51.87%
Glucocorticoid receptor binding	-	0.5178	51.78%
Aromatase binding	-	0.7767	77.67%
PPAR gamma	-	0.4889	48.89%
Honey bee toxicity	-	0.8439	84.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7750	77.50%
Fish aquatic toxicity	+	0.6661	66.61%

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	95.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.59%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.23%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.84%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.67%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.80%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.47%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.25%	97.36%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.60%	85.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14252073
• LOTUS: LTS0207529
• wikiData: Q105145625