6-(hydroxymethyl)-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione

Details

• Internal ID: dadcbfeb-284f-40d7-ad80-264dfd27c60c
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 6-(hydroxymethyl)-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
• InChI: InChI=1S/C12H16N4O8/c17-2-4-11(23)16(1-5(19)8(21)6(20)3-18)9-7(13-4)10(22)15-12(24)14-9/h5-6,8,17-21H,1-3H2,(H2,14,15,22,24)/t5-,6+,8-/m1/s1
• InChI Key: YXHRSYFLEWJQSU-GKROBHDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₄O₈
• Molecular Weight: 344.28 g/mol
• Exact Mass: 344.09681348 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -4.66
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9566	95.66%
Caco-2	-	0.8987	89.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Nucleus	0.6592	65.92%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8459	84.59%
P-glycoprotein inhibitior	-	0.8651	86.51%
P-glycoprotein substrate	-	0.7262	72.62%
CYP3A4 substrate	-	0.5068	50.68%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.8563	85.63%
CYP2C9 inhibition	-	0.8699	86.99%
CYP2C19 inhibition	-	0.6453	64.53%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	+	0.5841	58.41%
CYP2C8 inhibition	-	0.9090	90.90%
CYP inhibitory promiscuity	-	0.9163	91.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6633	66.33%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9695	96.95%
Skin irritation	-	0.7789	77.89%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6527	65.27%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.7177	71.77%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6049	60.49%
Acute Oral Toxicity (c)	IV	0.4597	45.97%
Estrogen receptor binding	+	0.5901	59.01%
Androgen receptor binding	-	0.6008	60.08%
Thyroid receptor binding	-	0.6048	60.48%
Glucocorticoid receptor binding	+	0.5504	55.04%
Aromatase binding	+	0.6089	60.89%
PPAR gamma	-	0.4840	48.40%
Honey bee toxicity	-	0.8830	88.30%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8291	82.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.79%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.75%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL204	P00734	Thrombin	92.84%	96.01%
CHEMBL255	P29275	Adenosine A2b receptor	91.71%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	90.33%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.94%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.71%	93.99%
CHEMBL2581	P07339	Cathepsin D	87.81%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.40%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.28%	86.92%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	83.87%	99.23%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	83.24%	91.67%
CHEMBL1781	P11387	DNA topoisomerase I	82.04%	97.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.93%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.75%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163191409
• LOTUS: LTS0048170
• wikiData: Q105367648