Compound ID	CDAMM00667
Common name	Chorismate
IUPAC name	3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
Molecular formula	C₁₀H₁₀O₆

Experimental data

Retention time	9.36
Adduct	[M+H]+
Actual mz	227.055
Theoretical mz	227.055
Error	0.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.0555

Identifiers and class information

Inchi key	WTFXTQVDAKGDEY-HTQZYQBOSA-N
Smiles	O=C(O)C(OC1C=C(C=CC1O)C(=O)O)=C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Piper retrofractum Vahl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Curcuma longa L.

External sources

HMDB ID	HMDB0012199
KNApSAcK ID	C00000733
FooDB ID	FDB028846
DrugBank ID
ChEBI ID	CHEBI:17333
Pubchem Compound ID	306
PlantCyc ID	CHORISMATE
UNPD ID	UNPD171386
Coconut ID	CNP0259922
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	226.185
Computed dipole moment(dipole)	5.689
Total solvent accessible surface area (SASA)	438.268
Hydrophobic component of SASA (FOSA)	55.489
Hydrophilic component of SASA (FISA)	254.212
Pie component of the SASA (PISA)	128.567
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	717.35
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.45
Free energy of solvation of dipole (dip^2/V)	0.0451219
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0254907
Globularity descriptor (glob)	0.884259
Predicted polarizability in cubic angstroms (QPpolrz)	20.572
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.252
Predicted octanol/gas partition coefficient (QPlogPoct)	15.328
Predicted water/gas partition coefficient (QPlogPw)	13.022
Predicted octanol/water partition coefficient (QPlogPo/w)	0.488
Predicted aqueous solubility (QPlogS)	-1.674
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.709
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.403
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.468
Predicted brain/blood partition coefficient (QPlogBB)	-1.905
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.215
Predicted skin permeability, log Kp (QPlogKp)	-5.272
PM3 calculated ionization potential (IP(ev))	10.023
PM3 calculated electron affinity (EA(eV))	1.015
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.008
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.823
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)	127.824
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names