Compound ID	CDAMM01959
Common name	Uridine diphosphate-N-acetylglucosamine
IUPAC name	[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Molecular formula	C₁₇H₂₇N₃O₁₇P₂

Experimental data

Retention time	19.65
Adduct	[M+H]+
Actual mz	608.08
Theoretical mz	608.089
Error	14.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4974

Identifiers and class information

Inchi key	LFTYTUAZOPRMMI-CFRASDGPSA-N
Smiles	O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3NC(=O)C)C(O)C2O
Superclass	Nucleosides, nucleotides, and analogues
Class	Pyrimidine nucleotides

Plant source

Curcuma oligantha Trimen

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0000290
KNApSAcK ID	C00019345
FooDB ID	FDB021930
DrugBank ID	DB02196
ChEBI ID	CHEBI:16264
Pubchem Compound ID	1167
PlantCyc ID	UDP-MANNAC
UNPD ID	UNPD132628
Coconut ID	CNP0201907
LipidMAPS ID	LMSL01010002
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	16
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	607.358
Computed dipole moment(dipole)	19.992
Total solvent accessible surface area (SASA)	740.522
Hydrophobic component of SASA (FOSA)	207.871
Hydrophilic component of SASA (FISA)	477.81
Pie component of the SASA (PISA)	48.025
Weakly polar component of the SASA (WPSA)	6.816
Total solvent accesible volume (volume)	1449.33
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	25.9
Free energy of solvation of dipole (dip^2/V)	0.275764
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.092536
Globularity descriptor (glob)	0.836382
Predicted polarizability in cubic angstroms (QPpolrz)	42.033
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.935
Predicted octanol/gas partition coefficient (QPlogPoct)	43.043
Predicted water/gas partition coefficient (QPlogPw)	39.664
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.676
Predicted aqueous solubility (QPlogS)	0.499
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.079
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.581
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.01
Predicted brain/blood partition coefficient (QPlogBB)	-4.938
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.007
Predicted skin permeability, log Kp (QPlogKp)	-8.62
PM3 calculated ionization potential (IP(ev))	9.363
PM3 calculated electron affinity (EA(eV))	0.775
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-2.705
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	31.76
Van der Waals surface area (PSA)	334.454
Number of nitrogen and oxygen atoms (#NandO)	20
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA
P04818	TYMS	Thymidylate synthase (by homology)	T98397	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
P04183	TK1	Thymidine kinase, cytosolic	T30081	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P55263	ADK	Adenosine kinase	T91661	SEA
P04406	GAPDH	Glyceraldehyde-3-phosphate dehydrogenase liver	T39321	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P19971	TYMP	Thymidine phosphorylase	T59929	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P47900	P2RY1	Purinergic receptor P2Y1	T67818	SEA
P41231	P2RY2	Purinergic receptor P2Y2	T93515	SEA
Q15077	P2RY6	Pyrimidinergic receptor P2Y6	T90782	SEA
P63000	RAC1	Ras-related C3 botulinum toxin substrate 1	T88752	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P23919	DTYMK	Thymidylate kinase	T94400	SEA
P11172	UMPS	Uridine 5'-monophosphate synthase	T15851	SEA
O00142	TK2	Thymidine kinase, mitochondrial	T22976	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
Q05823	RNASEL	RNase L	T25200	SEA
P51575	P2RX1	P2X purinoceptor 1	T69091	SEA
P28340	POLD1	DNA polymerase delta subunit 1	T02258	SEA
Q99571	P2RX4	P2X purinoceptor 4	T60330	SEA
Q13304	GPR17	Uracil nucleotide/cysteinyl leukotriene receptor	T33902	SEA
Q9Y4W7	PARG	Poly(ADP-ribose) glycohydrolase	T66935	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A
T98397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P04818	TYMS
T98397	DI0395	Stomach cancer	[ICD-11: 2B72]	P04818	TYMS
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
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
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T91661	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P55263	ADK
T39321	DI0279	Muscular atrophy	[ICD-11: 8B61]	P04406	GAPDH
T39321	DI0280	Muscular dystrophy	[ICD-11: 8C70]	P04406	GAPDH
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T59929	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P19971	TYMP
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T93515	DI0436	Visual system disease	[ICD-11: 9E1Z]	P41231	P2RY2
T90782	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15077	P2RY6
T88752	DI0025	Alzheimer disease	[ICD-11: 8A20]	P63000	RAC1
T22976	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	O00142	TK2
T02258	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P28340	POLD1