2-(Hydroxymethyl)-6-(3-methylsulfonylprop-2-enoxy)oxane-3,4,5-triol

Details

• Internal ID: a0d23371-d136-4140-88e6-b65e6339a071
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(3-methylsulfonylprop-2-enoxy)oxane-3,4,5-triol
• SMILES (Canonical): CS(=O)(=O)C=CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CS(=O)(=O)C=CCOC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C10H18O8S/c1-19(15,16)4-2-3-17-10-9(14)8(13)7(12)6(5-11)18-10/h2,4,6-14H,3,5H2,1H3
• InChI Key: HZXNZIHOTIAJNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₈S
• Molecular Weight: 298.31 g/mol
• Exact Mass: 298.07223870 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -2.64
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8042	80.42%
Caco-2	-	0.8617	86.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5382	53.82%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9069	90.69%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.9779	97.79%
CYP3A4 substrate	-	0.5181	51.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.9534	95.34%
CYP2C9 inhibition	-	0.8018	80.18%
CYP2C19 inhibition	-	0.7765	77.65%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.7856	78.56%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6609	66.09%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.9829	98.29%
Skin irritation	-	0.8027	80.27%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4756	47.56%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6197	61.97%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	-	0.8572	85.72%
Androgen receptor binding	-	0.5720	57.20%
Thyroid receptor binding	-	0.8183	81.83%
Glucocorticoid receptor binding	-	0.5803	58.03%
Aromatase binding	-	0.8781	87.81%
PPAR gamma	-	0.6808	68.08%
Honey bee toxicity	-	0.7990	79.90%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8855	88.55%
Fish aquatic toxicity	-	0.5729	57.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.58%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	91.66%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.71%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.51%	92.32%
CHEMBL226	P30542	Adenosine A1 receptor	81.98%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.56%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.12%	92.50%

Plants that contains it

• Clinacanthus nutans

Cross-Links

• PubChem: 85178522
• LOTUS: LTS0239320
• wikiData: Q105035940