Compound ID	CDAMM00075
Common name	Pantothenic acid
IUPAC name	3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
Molecular formula	C₉H₁₇NO₅

Experimental data

Retention time	17.93
Adduct	[M+H]+
Actual mz	220.117
Theoretical mz	220.118
Error	4.27
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7792

Identifiers and class information

Inchi key	GHOKWGTUZJEAQD-UHFFFAOYSA-N
Smiles	CC(C)(CO)C(C(=O)NCCC(=O)O)O
Superclass	Organic acids and derivatives
Class	Organooxygen compounds

Plant source

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

Tinospora sinensis (Lour.) Merr.

Tribulus terrestris L.

Pedalium murex L.

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Phyllanthus urinaria L.

External sources

HMDB ID	HMDB0000210
KNApSAcK ID	C00001550
FooDB ID	FDB008322
DrugBank ID	DB01783
ChEBI ID	CHEBI:16454
Pubchem Compound ID	6613
PlantCyc ID	PANTOTHENATE
UNPD ID	UNPD178642
Coconut ID	CNP0153142
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	219.237
Computed dipole moment(dipole)	8.529
Total solvent accessible surface area (SASA)	449.611
Hydrophobic component of SASA (FOSA)	222.461
Hydrophilic component of SASA (FISA)	227.15
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	751.839
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.9
Free energy of solvation of dipole (dip^2/V)	0.0967494
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0265811
Globularity descriptor (glob)	0.889361
Predicted polarizability in cubic angstroms (QPpolrz)	18.798
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.546
Predicted octanol/gas partition coefficient (QPlogPoct)	15.232
Predicted water/gas partition coefficient (QPlogPw)	13.525
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.563
Predicted aqueous solubility (QPlogS)	-0.49
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.607
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.14
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.398
Predicted brain/blood partition coefficient (QPlogBB)	-1.833
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.986
Predicted skin permeability, log Kp (QPlogKp)	-4.938
PM3 calculated ionization potential (IP(ev))	10.3
PM3 calculated electron affinity (EA(eV))	-0.545
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.269
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.565
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	23.692
Van der Waals surface area (PSA)	125.764
Number of nitrogen and oxygen atoms (#NandO)	6
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
P78352	DLG4	Disks large homolog 4	T04507	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T04507	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P78352	DLG4
T04507	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P78352	DLG4
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