Compound ID	CDAMM02160
Common name	2\'-Deoxymugineic acid
IUPAC name	1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl]azetidine-2-carboxylic acid
Molecular formula	C₁₂H₂₀N₂O₇

Experimental data

Retention time	9.58
Adduct	[M+H]+
Actual mz	305.135
Theoretical mz	305.134
Error	3.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5141

Identifiers and class information

Inchi key	CUZKLRTTYZOCSD-UHFFFAOYNA-N
Smiles	O=C(O)C(O)CCNC(C(=O)O)CCN1CCC1C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0033909
KNApSAcK ID
FooDB ID	FDB012105
DrugBank ID
ChEBI ID	CHEBI:19274
Pubchem Compound ID	4641377
PlantCyc ID	CPD-7227
UNPD ID	UNPD22165
Coconut ID	CNP0321891
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)	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)	304.299
Computed dipole moment(dipole)	13.432
Total solvent accessible surface area (SASA)	584.69
Hydrophobic component of SASA (FOSA)	251.629
Hydrophilic component of SASA (FISA)	333.061
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	989.31
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	9.2
Free energy of solvation of dipole (dip^2/V)	0.182355
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0351842
Globularity descriptor (glob)	0.821223
Predicted polarizability in cubic angstroms (QPpolrz)	26.375
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.81
Predicted octanol/gas partition coefficient (QPlogPoct)	23.476
Predicted water/gas partition coefficient (QPlogPw)	17.35
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.829
Predicted aqueous solubility (QPlogS)	-1.643
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.654
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.272
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.028
Predicted brain/blood partition coefficient (QPlogBB)	-2.993
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.013
Predicted skin permeability, log Kp (QPlogKp)	-8.664
PM3 calculated ionization potential (IP(ev))	9.941
PM3 calculated electron affinity (EA(eV))	-0.497
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.319
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)	184.516
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P78352	DLG4	Disks large homolog 4	T04507	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T04507	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P78352	DLG4
T04507	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P78352	DLG4