6-(1,2-dihydroxyethyl)-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridine-2,4,7-trione

Details

• Internal ID: f30c8a3b-5b25-4a21-aee0-cc0824a788d0
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 6-(1,2-dihydroxyethyl)-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridine-2,4,7-trione
• SMILES (Canonical): C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)N=C(C1=O)C(CO)O
• SMILES (Isomeric): C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)N=C(C1=O)C(CO)O
• InChI: InChI=1S/C13H18N4O9/c18-2-5(21)7-12(25)17(1-4(20)9(23)6(22)3-19)10-8(14-7)11(24)16-13(26)15-10/h4-6,9,18-23H,1-3H2,(H2,15,16,24,26)
• InChI Key: VUOATQYQRKWEGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₄O₉
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.10737816 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -5.13
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9324	93.24%
Caco-2	-	0.8848	88.48%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Nucleus	0.5749	57.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8086	80.86%
P-glycoprotein inhibitior	-	0.8256	82.56%
P-glycoprotein substrate	-	0.7601	76.01%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.8785	87.85%
CYP2C9 inhibition	-	0.8911	89.11%
CYP2C19 inhibition	-	0.5415	54.15%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	+	0.7140	71.40%
CYP2C8 inhibition	-	0.8973	89.73%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9462	94.62%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6131	61.31%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.6552	65.52%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6407	64.07%
Acute Oral Toxicity (c)	IV	0.4816	48.16%
Estrogen receptor binding	+	0.6106	61.06%
Androgen receptor binding	-	0.5503	55.03%
Thyroid receptor binding	-	0.5821	58.21%
Glucocorticoid receptor binding	+	0.5705	57.05%
Aromatase binding	+	0.6202	62.02%
PPAR gamma	-	0.4850	48.50%
Honey bee toxicity	-	0.8932	89.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.8040	80.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.11%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	93.85%	98.59%
CHEMBL2581	P07339	Cathepsin D	89.75%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.14%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	87.05%	94.75%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	85.85%	99.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.34%	99.23%
CHEMBL204	P00734	Thrombin	83.61%	96.01%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.30%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.03%	94.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.10%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.62%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163050979
• LOTUS: LTS0105459
• wikiData: Q105297341