[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate

Details

• Internal ID: 611c7512-a639-4e72-beef-8385449157e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
• InChI: InChI=1S/C13H16O6/c1-7-9(14)10(15)11(16)13(18-7)19-12(17)8-5-3-2-4-6-8/h2-7,9-11,13-16H,1H3/t7-,9-,10+,11+,13-/m0/s1
• InChI Key: QLJMLBNUXYMSGG-SODMMLJRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4793	47.93%
Caco-2	+	0.5770	57.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7442	74.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9665	96.65%
P-glycoprotein inhibitior	-	0.9328	93.28%
P-glycoprotein substrate	-	0.9609	96.09%
CYP3A4 substrate	-	0.5688	56.88%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.8050	80.50%
CYP2C9 inhibition	-	0.9452	94.52%
CYP2C19 inhibition	-	0.9482	94.82%
CYP2D6 inhibition	-	0.9633	96.33%
CYP1A2 inhibition	-	0.8013	80.13%
CYP2C8 inhibition	-	0.6014	60.14%
CYP inhibitory promiscuity	-	0.7181	71.81%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.6477	64.77%
Eye corrosion	-	0.9719	97.19%
Eye irritation	-	0.5380	53.80%
Skin irritation	-	0.6228	62.28%
Skin corrosion	-	0.9179	91.79%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8314	83.14%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6573	65.73%
skin sensitisation	-	0.8673	86.73%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7558	75.58%
Acute Oral Toxicity (c)	III	0.6955	69.55%
Estrogen receptor binding	-	0.7432	74.32%
Androgen receptor binding	-	0.8730	87.30%
Thyroid receptor binding	-	0.5510	55.10%
Glucocorticoid receptor binding	-	0.7364	73.64%
Aromatase binding	-	0.7229	72.29%
PPAR gamma	-	0.6834	68.34%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7367	73.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.23%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.82%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.94%	83.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.90%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.73%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	87.60%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.10%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.02%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10611936
• LOTUS: LTS0110273
• wikiData: Q104664612