2-(Hydroxymethyl)-6-(thian-3-yloxy)oxane-3,4,5-triol

Details

• Internal ID: 63028def-f138-400a-a0ab-1ba7ca351163
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(thian-3-yloxy)oxane-3,4,5-triol
• SMILES (Canonical): C1CC(CSC1)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1CC(CSC1)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C11H20O6S/c12-4-7-8(13)9(14)10(15)11(17-7)16-6-2-1-3-18-5-6/h6-15H,1-5H2
• InChI Key: FGCBPQOUONXDAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₆S
• Molecular Weight: 280.34 g/mol
• Exact Mass: 280.09805953 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.30
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9232	92.32%
Caco-2	-	0.9002	90.02%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8218	82.18%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9800	98.00%
P-glycoprotein inhibitior	-	0.9418	94.18%
P-glycoprotein substrate	-	0.9722	97.22%
CYP3A4 substrate	-	0.5119	51.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8268	82.68%
CYP3A4 inhibition	-	0.9721	97.21%
CYP2C9 inhibition	-	0.8402	84.02%
CYP2C19 inhibition	-	0.8039	80.39%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.8931	89.31%
CYP2C8 inhibition	-	0.8405	84.05%
CYP inhibitory promiscuity	-	0.9293	92.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6797	67.97%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9505	95.05%
Skin irritation	-	0.8491	84.91%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5536	55.36%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7173	71.73%
Acute Oral Toxicity (c)	IV	0.4393	43.93%
Estrogen receptor binding	-	0.7519	75.19%
Androgen receptor binding	-	0.7376	73.76%
Thyroid receptor binding	+	0.6141	61.41%
Glucocorticoid receptor binding	-	0.6559	65.59%
Aromatase binding	-	0.5824	58.24%
PPAR gamma	-	0.7319	73.19%
Honey bee toxicity	-	0.8838	88.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6785	67.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.18%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.00%	95.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.23%	97.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.88%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.78%	95.50%
CHEMBL3589	P55263	Adenosine kinase	83.41%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.11%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	82.13%	98.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.07%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.04%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.95%	92.94%

Plants that contains it

• Eutrema salsugineum

Cross-Links

• PubChem: 162992485
• LOTUS: LTS0099455
• wikiData: Q104994804