Compound ID	CDAMM01779
Common name	Vulgaxanthin II
IUPAC name	4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Molecular formula	C₁₄H₁₆N₂O₈

Experimental data

Retention time	0.48
Adduct	[M+H]+
Actual mz	341.099
Theoretical mz	341.098
Error	2.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.1256

Identifiers and class information

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

Plant source

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

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0029841
KNApSAcK ID	C00001608
FooDB ID	FDB001056
DrugBank ID
ChEBI ID	CHEBI:10026
Pubchem Compound ID	135499080
PlantCyc ID
UNPD ID	UNPD152876
Coconut ID	CNP0283222
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	4
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	340.289
Computed dipole moment(dipole)	20.633
Total solvent accessible surface area (SASA)	606.287
Hydrophobic component of SASA (FOSA)	151.512
Hydrophilic component of SASA (FISA)	425.342
Pie component of the SASA (PISA)	29.434
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1032.32
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	10.5
Free energy of solvation of dipole (dip^2/V)	0.412411
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0387254
Globularity descriptor (glob)	0.814758
Predicted polarizability in cubic angstroms (QPpolrz)	29.019
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.087
Predicted octanol/gas partition coefficient (QPlogPoct)	28.782
Predicted water/gas partition coefficient (QPlogPw)	19.731
Predicted octanol/water partition coefficient (QPlogPo/w)	0.288
Predicted aqueous solubility (QPlogS)	-2.444
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.322
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	2.56
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.015
Predicted brain/blood partition coefficient (QPlogBB)	-4.311
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.002
Predicted skin permeability, log Kp (QPlogKp)	-8.295
PM3 calculated ionization potential (IP(ev))	8.977
PM3 calculated electron affinity (EA(eV))	1.449
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.507
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	220.824
Number of nitrogen and oxygen atoms (#NandO)	10
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