Compound ID	CDAMM00322
Common name	D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose
IUPAC name	4-[[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid
Molecular formula	C₁₀H₁₉NO₇

Experimental data

Retention time	6.45
Adduct	[M+H]+
Actual mz	266.124
Theoretical mz	266.123
Error	2.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.26

Identifiers and class information

Inchi key	HUEOABWGBTXQNF-LGFOQWRMNA-N
Smiles	O=C(O)CCCNCC1(O)OC(CO)C(O)C1O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Pedalium murex L.

Plumbago zeylanica Linn.

External sources

HMDB ID	HMDB0038663
KNApSAcK ID
FooDB ID	FDB018062
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752417
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	265.263
Computed dipole moment(dipole)	8.56
Total solvent accessible surface area (SASA)	516.208
Hydrophobic component of SASA (FOSA)	243.427
Hydrophilic component of SASA (FISA)	272.781
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	862.104
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	10.1
Free energy of solvation of dipole (dip^2/V)	0.0849922
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0479261
Globularity descriptor (glob)	0.848621
Predicted polarizability in cubic angstroms (QPpolrz)	21.284
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.423
Predicted octanol/gas partition coefficient (QPlogPoct)	22.065
Predicted water/gas partition coefficient (QPlogPw)	19.126
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.446
Predicted aqueous solubility (QPlogS)	-0.746
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.066
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.9
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.62
Predicted brain/blood partition coefficient (QPlogBB)	-2.226
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.671
Predicted skin permeability, log Kp (QPlogKp)	-7.553
PM3 calculated ionization potential (IP(ev))	9.45
PM3 calculated electron affinity (EA(eV))	-1.174
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.239
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)	156.578
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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