Compound ID	CDAMM00864
Common name	3-Hydroxymugineic acid
IUPAC name	1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylic acid
Molecular formula	C₁₂H₂₀N₂O₉

Experimental data

Retention time	11.14
Adduct	[M+H]+
Actual mz	337.123
Theoretical mz	337.124
Error	2.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0167

Identifiers and class information

Inchi key	QPIOQLJXMZWNFJ-UHFFFAOYNA-N
Smiles	O=C(O)C(O)CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0033927
KNApSAcK ID
FooDB ID	FDB012127
DrugBank ID
ChEBI ID	CHEBI:20013
Pubchem Compound ID	13751493
PlantCyc ID	CPD-7289
UNPD ID	UNPD136647
Coconut ID	CNP0217515
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	13
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	336.298
Computed dipole moment(dipole)	7.761
Total solvent accessible surface area (SASA)	585.395
Hydrophobic component of SASA (FOSA)	195.89
Hydrophilic component of SASA (FISA)	389.505
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1019.56
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	10.6
Free energy of solvation of dipole (dip^2/V)	0.0590768
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0404895
Globularity descriptor (glob)	0.83687
Predicted polarizability in cubic angstroms (QPpolrz)	26.301
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.54
Predicted octanol/gas partition coefficient (QPlogPoct)	22.791
Predicted water/gas partition coefficient (QPlogPw)	18.673
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.469
Predicted aqueous solubility (QPlogS)	-1.128
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.755
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.525
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.008
Predicted brain/blood partition coefficient (QPlogBB)	-3.529
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.004
Predicted skin permeability, log Kp (QPlogKp)	-9.513
PM3 calculated ionization potential (IP(ev))	10.326
PM3 calculated electron affinity (EA(eV))	-0.297
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.461
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)	223.895
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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