2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,4-c]pyridine-3-carboxylic acid

Details

• Internal ID: e2e1d256-0d41-449b-b164-92aa4c79d805
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,4-c]pyridine-3-carboxylic acid
• InChI: InChI=1S/C13H16N2O7/c16-4-6-9(17)10(18)12(22-6)15-3-5-1-2-14-11(19)7(5)8(15)13(20)21/h3,6,9-10,12,16-18H,1-2,4H2,(H,14,19)(H,20,21)
• InChI Key: VVUIITZEIIWLAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₇
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.09575085 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.92
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6947	69.47%
Caco-2	-	0.9448	94.48%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Nucleus	0.6535	65.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8898	88.98%
BSEP inhibitior	-	0.9666	96.66%
P-glycoprotein inhibitior	-	0.8936	89.36%
P-glycoprotein substrate	-	0.8570	85.70%
CYP3A4 substrate	-	0.5455	54.55%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8737	87.37%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.8729	87.29%
CYP2C19 inhibition	-	0.9130	91.30%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.9011	90.11%
CYP2C8 inhibition	-	0.9366	93.66%
CYP inhibitory promiscuity	-	0.8917	89.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6753	67.53%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9830	98.30%
Skin irritation	-	0.7977	79.77%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.6762	67.62%
Human Ether-a-go-go-Related Gene inhibition	-	0.7761	77.61%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6773	67.73%
skin sensitisation	-	0.8948	89.48%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7837	78.37%
Acute Oral Toxicity (c)	III	0.4824	48.24%
Estrogen receptor binding	-	0.5106	51.06%
Androgen receptor binding	-	0.6134	61.34%
Thyroid receptor binding	-	0.5052	50.52%
Glucocorticoid receptor binding	+	0.6010	60.10%
Aromatase binding	-	0.6348	63.48%
PPAR gamma	+	0.7547	75.47%
Honey bee toxicity	-	0.9082	90.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.8922	89.22%

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	98.24%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.40%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.51%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.08%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.68%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.86%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.53%	93.04%
CHEMBL3384	Q16512	Protein kinase N1	84.08%	80.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.11%	93.00%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.51%	95.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.29%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72751713
• LOTUS: LTS0148036
• wikiData: Q105297900