Compound ID	CDAMM00468
Common name	Prephenate
IUPAC name	1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Molecular formula	C₁₀H₁₀O₆

Experimental data

Retention time	8.94
Adduct	[M+H]+
Actual mz	227.055
Theoretical mz	227.055
Error	0.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.553

Identifiers and class information

Inchi key	FPWMCUPFBRFMLH-UHFFFAOYSA-N
Smiles	O=C(O)C(=O)CC1(C=CC(O)C=C1)C(=O)O
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives

Plant source

Piper longum L.

External sources

HMDB ID	HMDB0012283
KNApSAcK ID	C00019632
FooDB ID	FDB028914
DrugBank ID	DB08427
ChEBI ID	CHEBI:16666
Pubchem Compound ID	1028
PlantCyc ID	PREPHENATE
UNPD ID	UNPD5274
Coconut ID	CNP0297113
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	226.185
Computed dipole moment(dipole)	4.885
Total solvent accessible surface area (SASA)	406.168
Hydrophobic component of SASA (FOSA)	41.768
Hydrophilic component of SASA (FISA)	266.543
Pie component of the SASA (PISA)	97.857
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	683.264
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.7
Free energy of solvation of dipole (dip^2/V)	0.0349226
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0328357
Globularity descriptor (glob)	0.923674
Predicted polarizability in cubic angstroms (QPpolrz)	18.914
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.098
Predicted octanol/gas partition coefficient (QPlogPoct)	15.38
Predicted water/gas partition coefficient (QPlogPw)	14.05
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.139
Predicted aqueous solubility (QPlogS)	-1.146
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.364
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.381
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.886
Predicted brain/blood partition coefficient (QPlogBB)	-1.821
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.909
Predicted skin permeability, log Kp (QPlogKp)	-5.607
PM3 calculated ionization potential (IP(ev))	10.385
PM3 calculated electron affinity (EA(eV))	1.012
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.123
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	31.061
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)	140.856
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names