Compound ID	CDAMM01752
Common name	N-vanillate-L-glutamate
IUPAC name	(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]pentanedioate
Molecular formula	C₁₃H₁₃NO₇

Experimental data

Retention time	3.44
Adduct	[M+H]+
Actual mz	296.075
Theoretical mz	296.076
Error	3.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0598

Identifiers and class information

Inchi key	NAZILJHSHDTNTQ-UHFFFAOYNA-L
Smiles	O=C([O-])CCC(N=C(O)C1=CC=C([O-])C(OC)=C1)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	102515089
PlantCyc ID	CPD-11845
UNPD ID	UNPD127469
Coconut ID	CNP0248345
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	297.264
Computed dipole moment(dipole)	6.502
Total solvent accessible surface area (SASA)	536.811
Hydrophobic component of SASA (FOSA)	148.338
Hydrophilic component of SASA (FISA)	284.82
Pie component of the SASA (PISA)	103.652
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	923.724
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.0457615
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0243477
Globularity descriptor (glob)	0.854486
Predicted polarizability in cubic angstroms (QPpolrz)	26.667
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.255
Predicted octanol/gas partition coefficient (QPlogPoct)	18.233
Predicted water/gas partition coefficient (QPlogPw)	13.79
Predicted octanol/water partition coefficient (QPlogPo/w)	1.078
Predicted aqueous solubility (QPlogS)	-2.42
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.792
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.766
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.265
Predicted brain/blood partition coefficient (QPlogBB)	-2.519
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.59
Predicted skin permeability, log Kp (QPlogKp)	-5.636
PM3 calculated ionization potential (IP(ev))	9.293
PM3 calculated electron affinity (EA(eV))	0.614
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.846
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.083
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)	162.612
Number of nitrogen and oxygen atoms (#NandO)	8
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
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A