Compound ID	CDAMM00787
Common name	Deferoxamine
IUPAC name	N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N\'-(5-aminopentyl)-N\'-hydroxybutanediamide
Molecular formula	C₂₅H₄₈N₆O₈

Experimental data

Retention time	13.54
Adduct	[M+H]+
Actual mz	561.367
Theoretical mz	561.36
Error	11.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0557

Identifiers and class information

Inchi key	UBQYURCVBFRUQT-UHFFFAOYSA-N
Smiles	O=C(NCCCCCN(O)C(=O)C)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0014884
KNApSAcK ID
FooDB ID
DrugBank ID	DB00746
ChEBI ID	CHEBI:4356
Pubchem Compound ID	2973
PlantCyc ID	CPD-3764
UNPD ID
Coconut ID	CNP0336264
LipidMAPS ID	LMFA08020169
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	5
Number of rotatable bonds (#rotor)	27
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	560.69
Computed dipole moment(dipole)	10.188
Total solvent accessible surface area (SASA)	1069.46
Hydrophobic component of SASA (FOSA)	672.718
Hydrophilic component of SASA (FISA)	396.745
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1916.52
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	18.6
Free energy of solvation of dipole (dip^2/V)	0.0541613
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0460146
Globularity descriptor (glob)	0.697709
Predicted polarizability in cubic angstroms (QPpolrz)	53.208
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.549
Predicted octanol/gas partition coefficient (QPlogPoct)	38.47
Predicted water/gas partition coefficient (QPlogPw)	38.991
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.719
Predicted aqueous solubility (QPlogS)	2
Conformation-independent predicted aqueous solubility (CIQPlogS)	1.188
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.278
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.025
Predicted brain/blood partition coefficient (QPlogBB)	-6.099
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.125
Predicted skin permeability, log Kp (QPlogKp)	-8.302
PM3 calculated ionization potential (IP(ev))	9.621
PM3 calculated electron affinity (EA(eV))	-0.631
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-2.846
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)	153.817
Van der Waals surface area (PSA)	256.2
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
P42261	GRIA1	Glutamate receptor ionotropic, AMPA 1	T33584	SEA
Q9H3R0	KDM4C	Lysine-specific demethylase 4C	T73863	SEA
O75164	KDM4A	Lysine-specific demethylase 4A	T18904	SEA
Q6QHF9	PAOX	Polyamine oxidase	T88699	SEA
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
P42263	GRIA3	Glutamate receptor AMPA 3	T62391	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T33584	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42261	GRIA1
T62391	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42263	GRIA3