Compound ID	CDAMM01883
Common name	UDP-L-rhamnose
IUPAC name	[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxy-6-methyloxan-2-yl) hydrogen phosphate
Molecular formula	C₁₅H₂₄N₂O₁₆P₂

Experimental data

Retention time	19.65
Adduct	[M+H]+
Actual mz	551.072
Theoretical mz	551.067
Error	9.3
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2264

Identifiers and class information

Inchi key	DRDCJEIZVLVWNC-SLBWPEPYSA-N
Smiles	O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C)C(O)C(O)C3O)C(O)C2O
Superclass	Nucleosides, nucleotides, and analogues
Class	Pyrimidine nucleotides

Plant source

Curcuma longa L.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0012305
KNApSAcK ID
FooDB ID	FDB028928
DrugBank ID
ChEBI ID	CHEBI:17454
Pubchem Compound ID	4633275
PlantCyc ID	CPD0-1898
UNPD ID	UNPD141656
Coconut ID	CNP0163254
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	0
Number of rotatable bonds (#rotor)	14
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	550.306
Computed dipole moment(dipole)	11.111
Total solvent accessible surface area (SASA)	686.821
Hydrophobic component of SASA (FOSA)	174.288
Hydrophilic component of SASA (FISA)	432.87
Pie component of the SASA (PISA)	72.829
Weakly polar component of the SASA (WPSA)	6.833
Total solvent accesible volume (volume)	1318.88
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	23.4
Free energy of solvation of dipole (dip^2/V)	0.0936013
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0834542
Globularity descriptor (glob)	0.846822
Predicted polarizability in cubic angstroms (QPpolrz)	38.334
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.411
Predicted octanol/gas partition coefficient (QPlogPoct)	36.316
Predicted water/gas partition coefficient (QPlogPw)	33.562
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.447
Predicted aqueous solubility (QPlogS)	-0.663
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.662
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.743
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.05
Predicted brain/blood partition coefficient (QPlogBB)	-4.288
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.02
Predicted skin permeability, log Kp (QPlogKp)	-7.897
PM3 calculated ionization potential (IP(ev))	9.342
PM3 calculated electron affinity (EA(eV))	0.228
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-2.218
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)	0
Van der Waals surface area (PSA)	294.508
Number of nitrogen and oxygen atoms (#NandO)	18
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	SwissTargetPrediction and SEA
P04183	TK1	Thymidine kinase, cytosolic	T30081	SwissTargetPrediction and SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SwissTargetPrediction and SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P55263	ADK	Adenosine kinase	T91661	SEA
P11142	HSPA8	Heat shock cognate 71 kDa protein	T12817	SwissTargetPrediction
P11021	HSPA5	78 kDa glucose-regulated protein	T77594	SwissTargetPrediction
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
Q9H244	P2RY12	Purinergic receptor P2Y12 (by homology)	T46937	SEA
P19971	TYMP	Thymidine phosphorylase	T59929	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47900	P2RY1	Purinergic receptor P2Y1	T67818	SEA
P41231	P2RY2	Purinergic receptor P2Y2	T93515	SwissTargetPrediction and SEA
Q15077	P2RY6	Pyrimidinergic receptor P2Y6	T90782	SwissTargetPrediction and SEA
P63000	RAC1	Ras-related C3 botulinum toxin substrate 1	T88752	SwissTargetPrediction and SEA
P06730	EIF4E	Eukaryotic translation initation factor (by homology)	T31186	SwissTargetPrediction
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P23919	DTYMK	Thymidylate kinase	T94400	SwissTargetPrediction and SEA
P11172	UMPS	Uridine 5'-monophosphate synthase	T15851	SwissTargetPrediction and SEA
O94759	TRPM2	Transient receptor potential cation channel subfamily M member 2	T78205	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SwissTargetPrediction and SEA
Q05823	RNASEL	RNase L	T25200	SEA
P51575	P2RX1	P2X purinoceptor 1	T69091	SEA
P28340	POLD1	DNA polymerase delta subunit 1	T02258	SwissTargetPrediction
P28340	POLD1	DNA polymerase delta subunit 1	T02258	SEA
Q99571	P2RX4	P2X purinoceptor 4	T60330	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q13304	GPR17	Uracil nucleotide/cysteinyl leukotriene receptor	T33902	SEA
Q9Y4W7	PARG	Poly(ADP-ribose) glycohydrolase	T66935	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
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
T91661	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P55263	ADK
T77594	DI0252	Melanoma	[ICD-11: 2C30]	P11021	HSPA5
T77594	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11021	HSPA5
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
T46937	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q9H244	P2RY12
T46937	DI0405	Thrombosis	[ICD-11: DB61-GB90]	Q9H244	P2RY12
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
T88752	DI0025	Alzheimer disease	[ICD-11: 8A20]	P63000	RAC1
T02258	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P28340	POLD1
T02258	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P28340	POLD1
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R