Compound ID	CDAMM00034
Common name	L-Histidine
IUPAC name	(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
Molecular formula	C₆H₉N₃O₂

Experimental data

Retention time	5.76
Adduct	[M+H]+
Actual mz	156.077
Theoretical mz	156.077
Error	2.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5358

Identifiers and class information

Inchi key	HNDVDQJCIGZPNO-YFKPBYRVSA-N
Smiles	C1=C(NC=N1)CC(C(=O)O)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0000177
KNApSAcK ID	C00001363
FooDB ID	FDB011856
DrugBank ID	DB00117
ChEBI ID	CHEBI:15971
Pubchem Compound ID	6274
PlantCyc ID	HIS
UNPD ID	UNPD171151
Coconut ID	CNP0161367
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	155.156
Computed dipole moment(dipole)	6.514
Total solvent accessible surface area (SASA)	347.834
Hydrophobic component of SASA (FOSA)	55.198
Hydrophilic component of SASA (FISA)	197.447
Pie component of the SASA (PISA)	95.19
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	540.37
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0785255
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0287493
Globularity descriptor (glob)	0.922403
Predicted polarizability in cubic angstroms (QPpolrz)	13.812
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.312
Predicted octanol/gas partition coefficient (QPlogPoct)	13.855
Predicted water/gas partition coefficient (QPlogPw)	12.448
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.679
Predicted aqueous solubility (QPlogS)	-0.252
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.058
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.16
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.395
Predicted brain/blood partition coefficient (QPlogBB)	-0.826
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.97
Predicted skin permeability, log Kp (QPlogKp)	-6.502
PM3 calculated ionization potential (IP(ev))	9.407
PM3 calculated electron affinity (EA(eV))	-0.873
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.974
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	27.796
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)	102
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	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
Q96IY4	CPB2	Carboxypeptidase B2 isoform A	T98022	SEA
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
Q16719	KYNU	Kynureninase	T99912	SEA
Q9H3N8	HRH4	Histamine H4 receptor	T26500	SEA
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P15086	CPB1	Carboxypeptidase B	T36725	SEA
Q9BYF1	ACE2	Angiotensin-converting enzyme 2	T27889	SEA
P05089	ARG1	Arginase-1 (by homology)	T63224	SEA
P12004	PCNA	Proliferating cell nuclear antigen	T21782	SEA
Q04756	HGFAC	Hepatocyte growth factor activator	T38584	SEA
P19801	AOC1	Diamine oxidase	T77546	SEA
Q8IWU9	TPH2	Tryptophan hydroxylase	T51593	SEA
Q9UPY5	SLC7A11	Cystine/glutamate transporter	T11615	SEA
P28476	GABRR2	GABA(A) receptor rho2	T90682	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA
Q6ZQN7	SLCO4C1	Organic anion transporter M1	T36053	SEA
Q16651	PRSS8	Channel-activating protease 1	T67339	SEA
O95665	NTSR2	Neurotensin receptor type 2	T95605	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
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
T98022	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	Q96IY4	CPB2
T98022	DI0074	Cerebral ischaemic stroke	[ICD-11: 8B11]	Q96IY4	CPB2
T98022	DI0405	Thrombosis	[ICD-11: DB61-GB90]	Q96IY4	CPB2
T62390	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	P07101	TH
T62390	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P07101	TH
T99912	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q16719	KYNU
T99912	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q16719	KYNU
T26500	DI0037	Asthma	[ICD-11: CA23]	Q9H3N8	HRH4
T26500	DI0039	Atopic eczema	[ICD-11: EA80]	Q9H3N8	HRH4
T26500	DI0351	Psoriasis	[ICD-11: EA90]	Q9H3N8	HRH4
T26500	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9H3N8	HRH4
T26500	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q9H3N8	HRH4
T27889	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q9BYF1	ACE2
T27889	DI0217	Intrathoracic organs injury	[ICD-11: NB32]	Q9BYF1	ACE2
T27889	DI0356	Pulmonary hypertension	[ICD-11: BB01]	Q9BYF1	ACE2
T63224	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P05089	ARG1
T21782	DI0308	Obesity	[ICD-11: 5B80-5B81]	P12004	PCNA
T51593	DI0066	Carcinoid syndrome	[ICD-11: 5B10]	Q8IWU9	TPH2
T51593	DI0389	Small intestine developmental anomaly	[ICD-11: DA90]	Q8IWU9	TPH2
T11615	DI0054	Body-focused behaviour disorder	[ICD-11: 6B25]	Q9UPY5	SLC7A11
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3
T36053	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q6ZQN7	SLCO4C1
T36053	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q6ZQN7	SLCO4C1