[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate

Details

• Internal ID: 8e2d07c2-b52f-4def-8cf9-177fc623bf28
• 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] 1H-pyrrole-2-carboxylate
• InChI: InChI=1S/C11H15NO6/c1-5-7(13)8(14)9(15)11(17-5)18-10(16)6-3-2-4-12-6/h2-5,7-9,11-15H,1H3/t5-,7-,8+,9+,11-/m0/s1
• InChI Key: NQHXKPPRDVOFFJ-VQMAVXFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO₆
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.08993720 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.00
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6018	60.18%
Caco-2	-	0.6112	61.12%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5417	54.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9552	95.52%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.9091	90.91%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6112	61.12%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.9123	91.23%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.7608	76.08%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.6645	66.45%
CYP2C8 inhibition	-	0.7340	73.40%
CYP inhibitory promiscuity	-	0.7533	75.33%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9211	92.11%
Carcinogenicity (trinary)	Non-required	0.6740	67.40%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.7030	70.30%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7553	75.53%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8549	85.49%
Acute Oral Toxicity (c)	III	0.5110	51.10%
Estrogen receptor binding	-	0.6898	68.98%
Androgen receptor binding	-	0.9066	90.66%
Thyroid receptor binding	-	0.5198	51.98%
Glucocorticoid receptor binding	-	0.6153	61.53%
Aromatase binding	-	0.6128	61.28%
PPAR gamma	-	0.7462	74.62%
Honey bee toxicity	-	0.9255	92.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	-	0.8439	84.39%

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	96.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.49%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.17%	97.36%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.81%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.86%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.84%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10825025
• LOTUS: LTS0241608
• wikiData: Q104665556