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

Details

• Internal ID: 49e3dfd4-bc4f-4a41-9ceb-2260c379d7ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(3-methylsulfinylprop-2-enoxy)oxane-3,4,5-triol
• SMILES (Canonical): CS(=O)C=CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CS(=O)C=CCOC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C10H18O7S/c1-18(15)4-2-3-16-10-9(14)8(13)7(12)6(5-11)17-10/h2,4,6-14H,3,5H2,1H3
• InChI Key: BODMIDYRRVYSOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₇S
• Molecular Weight: 282.31 g/mol
• Exact Mass: 282.07732408 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.30
• H-Bond Acceptor: 7
• 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	-	0.7771	77.71%
Caco-2	-	0.8798	87.98%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4973	49.73%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9127	91.27%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.9695	96.95%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.9202	92.02%
CYP2C9 inhibition	-	0.8267	82.67%
CYP2C19 inhibition	-	0.7825	78.25%
CYP2D6 inhibition	-	0.8908	89.08%
CYP1A2 inhibition	-	0.8089	80.89%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.9184	91.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6809	68.09%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9879	98.79%
Skin irritation	-	0.8041	80.41%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4277	42.77%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.8574	85.74%
skin sensitisation	-	0.8264	82.64%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5898	58.98%
Acute Oral Toxicity (c)	III	0.5619	56.19%
Estrogen receptor binding	-	0.8130	81.30%
Androgen receptor binding	-	0.7449	74.49%
Thyroid receptor binding	-	0.7714	77.14%
Glucocorticoid receptor binding	-	0.4745	47.45%
Aromatase binding	-	0.7902	79.02%
PPAR gamma	-	0.6908	69.08%
Honey bee toxicity	-	0.7207	72.07%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8255	82.55%
Fish aquatic toxicity	-	0.7482	74.82%

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	92.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.03%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.65%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.10%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.05%	96.00%

Plants that contains it

• Clinacanthus nutans

Cross-Links

• PubChem: 85187306
• LOTUS: LTS0164775
• wikiData: Q104939179