Compound ID	CDAMM02847
Common name	Betanidin 5-[E-feruloyl-(->5)-apiosyl-(1->2)-glucoside]
IUPAC name	4-[(E)-3-[[5-[2-[[2-carboxy-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-oxoprop-1-enyl]-2-methoxyphenolate
Molecular formula	C₃₉H₄₂N₂O₂₀

Experimental data

Retention time	29.32
Adduct	[M+H]+
Actual mz	859.243
Theoretical mz	859.24
Error	3.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7413

Identifiers and class information

Inchi key	KNQKLMDWXLOVGM-UHFFFAOYNA-N
Smiles	O=C(O)C1=CC(=CC=[N+]2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(COC(=O)C=CC6=CC=C([O-])C(OC)=C6)C5O)C=C3CC2C(=O)O)CC(N1)C(=O)O
Superclass	Alkaloids and derivatives
Class	Betalains

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0037052
KNApSAcK ID
FooDB ID	FDB016034
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752133
PlantCyc ID
UNPD ID	UNPD136451
Coconut ID	CNP0042105
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	0
Computed dipole moment(dipole)	0
Total solvent accessible surface area (SASA)	0
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	0
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0
Predicted polarizability in cubic angstroms (QPpolrz)	0
Predicted hexadecane/gas partition coefficient (QPlogPC16)	0
Predicted octanol/gas partition coefficient (QPlogPoct)	0
Predicted water/gas partition coefficient (QPlogPw)	0
Predicted octanol/water partition coefficient (QPlogPo/w)	0
Predicted aqueous solubility (QPlogS)	0
Conformation-independent predicted aqueous solubility (CIQPlogS)	0
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	0
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	0
PM3 calculated ionization potential (IP(ev))	0
PM3 calculated electron affinity (EA(eV))	0
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0
Predicted qualitative human oral absorption (HumanOralAbsorption)	0
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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