Compound ID	CDAMM00109
Common name	Edetic Acid
IUPAC name	2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
Molecular formula	C₁₀H₁₆N₂O₈

Experimental data

Retention time	7.88
Adduct	[M+H]+
Actual mz	293.098
Theoretical mz	293.098
Error	0.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6533

Identifiers and class information

Inchi key	KCXVZYZYPLLWCC-UHFFFAOYSA-N
Smiles	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0015109
KNApSAcK ID
FooDB ID
DrugBank ID	DB00974
ChEBI ID	CHEBI:42191
Pubchem Compound ID	6049
PlantCyc ID	EDTA
UNPD ID
Coconut ID	CNP0292829
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	2
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	4
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)	292.245
Computed dipole moment(dipole)	11.232
Total solvent accessible surface area (SASA)	504.712
Hydrophobic component of SASA (FOSA)	126.69
Hydrophilic component of SASA (FISA)	378.022
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	880.8
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12
Free energy of solvation of dipole (dip^2/V)	0.143223
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0475519
Globularity descriptor (glob)	0.880453
Predicted polarizability in cubic angstroms (QPpolrz)	22.033
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.057
Predicted octanol/gas partition coefficient (QPlogPoct)	21.862
Predicted water/gas partition coefficient (QPlogPw)	18.757
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.374
Predicted aqueous solubility (QPlogS)	0.92
Conformation-independent predicted aqueous solubility (CIQPlogS)	1.192
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	2.311
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.003
Predicted brain/blood partition coefficient (QPlogBB)	-2.554
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-11.556
PM3 calculated ionization potential (IP(ev))	10.654
PM3 calculated electron affinity (EA(eV))	-0.167
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.823
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)	205.14
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P00918	CA2	Carbonic anhydrase II	T20401	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4