Compound ID	CDAMM00237
Common name	4-Hydroxycitrulline
IUPAC name	2-amino-5-(carbamoylamino)-4-hydroxypentanoic acid
Molecular formula	C₆H₁₃N₃O₄

Experimental data

Retention time	35.3
Adduct	[M+H]+
Actual mz	192.098
Theoretical mz	192.098
Error	3.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.315

Identifiers and class information

Inchi key	WSFLFFUIEVIDJY-UHFFFAOYNA-N
Smiles	C(C(CNC(=O)N)O)C(C(=O)O)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0029384
KNApSAcK ID
FooDB ID	FDB000462
DrugBank ID
ChEBI ID
Pubchem Compound ID	87253507
PlantCyc ID
UNPD ID	UNPD1827
Coconut ID	CNP0285803
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	191.186
Computed dipole moment(dipole)	10.666
Total solvent accessible surface area (SASA)	406.864
Hydrophobic component of SASA (FOSA)	88.248
Hydrophilic component of SASA (FISA)	318.616
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	640.419
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	6.7
Free energy of solvation of dipole (dip^2/V)	0.177642
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0435687
Globularity descriptor (glob)	0.883131
Predicted polarizability in cubic angstroms (QPpolrz)	14.981
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.888
Predicted octanol/gas partition coefficient (QPlogPoct)	21.172
Predicted water/gas partition coefficient (QPlogPw)	20.778
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.672
Predicted aqueous solubility (QPlogS)	0.896
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.831
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.967
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.312
Predicted brain/blood partition coefficient (QPlogBB)	-2.183
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.227
Predicted skin permeability, log Kp (QPlogKp)	-8.782
PM3 calculated ionization potential (IP(ev))	9.718
PM3 calculated electron affinity (EA(eV))	-0.822
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.499
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)	35.194
Van der Waals surface area (PSA)	160.669
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P29475	NOS1	Nitric-oxide synthase, brain	T16117	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P43005	SLC1A1	Excitatory amino acid transporter 3	T31721	SEA
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SEA
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
P42262	GRIA2	Glutamate receptor ionotropic, AMPA 2	T42392	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
Q9ULA0	DNPEP	Aspartyl aminopeptidase	T45287	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16117	DI0173	Headache	[ICD-11: 8A80-8A84]	P29475	NOS1
T16117	DI0264	Migraine	[ICD-11: 8A80]	P29475	NOS1
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T06046	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P29474	NOS3
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T42392	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42262	GRIA2
T99912	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q16719	KYNU
T99912	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q16719	KYNU
T45287	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q9ULA0	DNPEP
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3