Compound ID	CDAMM02513
Common name	4,5-Dihydroorotic acid
IUPAC name	2,6-dioxo-1,3-diazinane-4-carboxylic acid
Molecular formula	C₅H₆N₂O₄

Experimental data

Retention time	21.65
Adduct	[M+H]+
Actual mz	159.04
Theoretical mz	159.04
Error	1.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8543

Identifiers and class information

Inchi key	UFIVEPVSAGBUSI-UHFFFAOYNA-N
Smiles	O=C1NC(=O)CC(N1)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0000528
KNApSAcK ID	C00007302
FooDB ID	FDB022096
DrugBank ID	DB02129
ChEBI ID	CHEBI:17025
Pubchem Compound ID	648
PlantCyc ID	DI-H-OROTATE
UNPD ID
Coconut ID	CNP0415797
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	158.113
Computed dipole moment(dipole)	3.096
Total solvent accessible surface area (SASA)	298.853
Hydrophobic component of SASA (FOSA)	58.535
Hydrophilic component of SASA (FISA)	240.318
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	467.436
Number of hydrogen bond donors (donorHB)	2.25
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.0205043
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0238411
Globularity descriptor (glob)	0.974664
Predicted polarizability in cubic angstroms (QPpolrz)	11.911
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.351
Predicted octanol/gas partition coefficient (QPlogPoct)	9.959
Predicted water/gas partition coefficient (QPlogPw)	9.826
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.764
Predicted aqueous solubility (QPlogS)	-1.096
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.1
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.134
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	13.2
Predicted brain/blood partition coefficient (QPlogBB)	-1.183
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.852
Predicted skin permeability, log Kp (QPlogKp)	-5.853
PM3 calculated ionization potential (IP(ev))	10.715
PM3 calculated electron affinity (EA(eV))	0.375
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.881
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.53
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)	134.535
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P08473	MME	Neprilysin	T05409	SEA
P17301	ITGA2	Integrin alpha-2	T55293	SEA
P27708	CAD	Aspartate carbamoyltransferase	T24548	SEA
P78325	ADAM8	Cell surface antigen MS2	T95761	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T55293	DI0095	Colorectal cancer	[ICD-11: 2B91]	P17301	ITGA2
T55293	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17301	ITGA2