Compound ID	CDAMM00495
Common name	Humilixanthin
IUPAC name	4-[2-(1-carboxy-4-hydroxybutyl)iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Molecular formula	C₁₄H₁₈N₂O₇

Experimental data

Retention time	8.58
Adduct	[M+H]+
Actual mz	327.119
Theoretical mz	327.118
Error	1.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5593

Identifiers and class information

Inchi key	RVPIQBBRHBAQKG-UMBPYZIINA-N
Smiles	O=C(O)C1=CC(=CC=NC(C(=O)O)CCCO)CC(N1)C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Piper longum L.

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

External sources

HMDB ID	HMDB0039123
KNApSAcK ID	C00001590
FooDB ID	FDB018635
DrugBank ID
ChEBI ID	CHEBI:5767
Pubchem Compound ID	135499070
PlantCyc ID
UNPD ID	UNPD190294
Coconut ID	CNP0192864
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	326.305
Computed dipole moment(dipole)	9.013
Total solvent accessible surface area (SASA)	603.961
Hydrophobic component of SASA (FOSA)	207.446
Hydrophilic component of SASA (FISA)	367.056
Pie component of the SASA (PISA)	29.46
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1027.5
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0790642
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0377638
Globularity descriptor (glob)	0.815348
Predicted polarizability in cubic angstroms (QPpolrz)	28.185
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.629
Predicted octanol/gas partition coefficient (QPlogPoct)	23.436
Predicted water/gas partition coefficient (QPlogPw)	18.813
Predicted octanol/water partition coefficient (QPlogPo/w)	0.248
Predicted aqueous solubility (QPlogS)	-2.298
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.186
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.762
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.053
Predicted brain/blood partition coefficient (QPlogBB)	-3.78
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.024
Predicted skin permeability, log Kp (QPlogKp)	-7.124
PM3 calculated ionization potential (IP(ev))	8.609
PM3 calculated electron affinity (EA(eV))	1.035
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.364
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.593
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)	192.253
Number of nitrogen and oxygen atoms (#NandO)	9
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
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SwissTargetPrediction
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SwissTargetPrediction
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SwissTargetPrediction
P08069	IGF1R	Insulin-like growth factor I receptor	T48069	SwissTargetPrediction
P35916	FLT4	Vascular endothelial growth factor receptor 3	T07303	SwissTargetPrediction
Q02763	TEK	Tyrosine-protein kinase TIE-2	T92144	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T62820	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q14416	GRM2
T62820	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q14416	GRM2
T62820	DI0116	Dengue fever	[ICD-11: 1D2Z]	Q14416	GRM2
T62820	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q14416	GRM2
T62820	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	Q14416	GRM2
T62820	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	Q14416	GRM2
T62820	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q14416	GRM2
T62820	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	Q14416	GRM2
T62820	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14416	GRM2
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T48069	DI0276	Multiple structural anomalies syndrome	[ICD-11: LD2F]	P08069	IGF1R
T48069	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P08069	IGF1R
T48069	DI0408	Thyrotoxicosis	[ICD-11: 5A02]	P08069	IGF1R
T07303	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P35916	FLT4
T92144	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q02763	TEK
T92144	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	Q02763	TEK
T92144	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q02763	TEK
T92144	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q02763	TEK
T92144	DI0365	Retinopathy	[ICD-11: 9B71]	Q02763	TEK
T92144	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q02763	TEK