Compound ID	CDAMM02512
Common name	Deoxyuridine
IUPAC name	1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Molecular formula	C₉H₁₂N₂O₅

Experimental data

Retention time	10.71
Adduct	[M+H]+
Actual mz	229.081
Theoretical mz	229.082
Error	3.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.5872

Identifiers and class information

Inchi key	MXHRCPNRJAMMIM-SHYZEUOFSA-N
Smiles	O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2
Superclass	Nucleosides, nucleotides, and analogues
Class	Pyrimidine nucleosides

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0000012
KNApSAcK ID	C00019697
FooDB ID	FDB021870
DrugBank ID	DB02256
ChEBI ID	CHEBI:16450
Pubchem Compound ID	640
PlantCyc ID	DEOXYURIDINE
UNPD ID	UNPD126041
Coconut ID	CNP0363563
LipidMAPS ID
NANPDB ID	NANPDB_2165

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	228.204
Computed dipole moment(dipole)	6.152
Total solvent accessible surface area (SASA)	404.953
Hydrophobic component of SASA (FOSA)	131.253
Hydrophilic component of SASA (FISA)	216.42
Pie component of the SASA (PISA)	57.28
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	678.51
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	8.6
Free energy of solvation of dipole (dip^2/V)	0.055772
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0367836
Globularity descriptor (glob)	0.922142
Predicted polarizability in cubic angstroms (QPpolrz)	19.621
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.397
Predicted octanol/gas partition coefficient (QPlogPoct)	16.147
Predicted water/gas partition coefficient (QPlogPw)	14.758
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.165
Predicted aqueous solubility (QPlogS)	-1.372
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.314
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.065
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	87.82
Predicted brain/blood partition coefficient (QPlogBB)	-1.314
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	35.686
Predicted skin permeability, log Kp (QPlogKp)	-5.018
PM3 calculated ionization potential (IP(ev))	9.724
PM3 calculated electron affinity (EA(eV))	0.458
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.799
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.909
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	125.503
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P04818	TYMS	Thymidylate synthase (by homology)	T98397	SEA
P04183	TK1	Thymidine kinase, cytosolic	T30081	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P19971	TYMP	Thymidine phosphorylase	T59929	SEA
P41231	P2RY2	Purinergic receptor P2Y2	T93515	SEA
Q15077	P2RY6	Pyrimidinergic receptor P2Y6	T90782	SEA
P23919	DTYMK	Thymidylate kinase	T94400	SEA
O00142	TK2	Thymidine kinase, mitochondrial	T22976	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
P28340	POLD1	DNA polymerase delta subunit 1	T02258	SEA
Q96SW2	CRBN	Protein cereblon	T27861	SEA
Q13304	GPR17	Uracil nucleotide/cysteinyl leukotriene receptor	T33902	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T98397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P04818	TYMS
T98397	DI0395	Stomach cancer	[ICD-11: 2B72]	P04818	TYMS
T30081	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P04183	TK1
T30081	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P04183	TK1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
T59929	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P19971	TYMP
T93515	DI0436	Visual system disease	[ICD-11: 9E1Z]	P41231	P2RY2
T90782	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15077	P2RY6
T22976	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	O00142	TK2
T02258	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P28340	POLD1
T27861	DI0060	Brain cancer	[ICD-11: 2A00]	Q96SW2	CRBN
T27861	DI0123	Diffuse large B-cell lymphoma	[ICD-11: 2A81]	Q96SW2	CRBN
T27861	DI0235	Liver cancer	[ICD-11: 2C12]	Q96SW2	CRBN
T27861	DI0239	Lupus erythematosus	[ICD-11: 4A40]	Q96SW2	CRBN
T27861	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	Q96SW2	CRBN
T27861	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	Q96SW2	CRBN
T27861	DI0274	Multiple myeloma	[ICD-11: 2A83]	Q96SW2	CRBN
T27861	DI0368	Sarcoidosis	[ICD-11: 4B20]	Q96SW2	CRBN
T27861	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q96SW2	CRBN