UDP-Na

Details

• Internal ID: 80cc38e3-7797-42e6-b3ae-4b8b109c3569
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine ribonucleotides > Pyrimidine ribonucleoside diphosphates
• IUPAC Name: [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES (Canonical): C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
• SMILES (Isomeric): C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
• InChI: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)
• InChI Key: XCCTYIAWTASOJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₂O₁₂P₂
• Molecular Weight: 404.16 g/mol
• Exact Mass: 404.00219788 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -2.62
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• SCHEMBL2056573
• SGCUT00209
• DTXSID00861597
• to_000087
• FT-0601269
• FT-0615129
• 21931-53-3
• L000613
• Q31932825
• 1-{5-O-[Hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}pyrimidine-2,4(1H,3H)-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9393	93.93%
Caco-2	-	0.9342	93.42%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5668	56.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9259	92.59%
P-glycoprotein inhibitior	-	0.7969	79.69%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	+	0.5426	54.26%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.9131	91.31%
CYP2C19 inhibition	-	0.8878	88.78%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.8879	88.79%
CYP2C8 inhibition	-	0.8795	87.95%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5300	53.00%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9758	97.58%
Skin irritation	-	0.7754	77.54%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5461	54.61%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.7127	71.27%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6339	63.39%
Acute Oral Toxicity (c)	III	0.6451	64.51%
Estrogen receptor binding	+	0.7483	74.83%
Androgen receptor binding	+	0.8039	80.39%
Thyroid receptor binding	+	0.5541	55.41%
Glucocorticoid receptor binding	-	0.4834	48.34%
Aromatase binding	+	0.5447	54.47%
PPAR gamma	+	0.6798	67.98%
Honey bee toxicity	-	0.6930	69.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5520	55.20%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4714	Q15077	Pyrimidinergic receptor P2Y6	13 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.59%	95.93%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	92.57%	80.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.42%	86.92%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	88.88%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	87.37%	94.73%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.95%	94.01%
CHEMBL5957	P21589	5'-nucleotidase	86.88%	97.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.30%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.50%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.33%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.24%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.78%	97.25%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	80.46%	93.39%

Plants that contains it

• Helianthus tuberosus

Cross-Links

• PubChem: 1158
• LOTUS: LTS0252449
• wikiData: Q31932825