[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate

Details

• Internal ID: 456af5ee-de1b-41dc-ab19-8e97d6f173eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate
• InChI: InChI=1S/C12H17NO7/c1-13-4-2-3-6(13)11(18)20-12-10(17)9(16)8(15)7(5-14)19-12/h2-4,7-10,12,14-17H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1
• InChI Key: VCOMCDMBIRHZAE-GPTQDWHKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₇
• Molecular Weight: 287.27 g/mol
• Exact Mass: 287.10050188 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.02
• H-Bond Acceptor: 8
• 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	-	0.9162	91.62%
Caco-2	-	0.7847	78.47%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Nucleus	0.3281	32.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9394	93.94%
P-glycoprotein inhibitior	-	0.9335	93.35%
P-glycoprotein substrate	-	0.9524	95.24%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.9742	97.42%
CYP2C9 inhibition	-	0.8936	89.36%
CYP2C19 inhibition	-	0.8764	87.64%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7994	79.94%
CYP2C8 inhibition	-	0.8963	89.63%
CYP inhibitory promiscuity	-	0.8386	83.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5972	59.72%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9703	97.03%
Skin irritation	-	0.8167	81.67%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7521	75.21%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6642	66.42%
skin sensitisation	-	0.8765	87.65%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8032	80.32%
Acute Oral Toxicity (c)	III	0.6401	64.01%
Estrogen receptor binding	-	0.6668	66.68%
Androgen receptor binding	-	0.5796	57.96%
Thyroid receptor binding	-	0.5490	54.90%
Glucocorticoid receptor binding	-	0.5928	59.28%
Aromatase binding	-	0.7467	74.67%
PPAR gamma	-	0.5636	56.36%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7150	71.50%
Fish aquatic toxicity	-	0.9306	93.06%

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	98.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.94%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.56%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.03%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.08%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.20%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.73%	96.00%

Plants that contains it

• Alangium salviifolium

Cross-Links

• PubChem: 51136506
• LOTUS: LTS0170389
• wikiData: Q105283851