Compound ID	CDAMM00057
Common name	Tetraethylene glycol
IUPAC name	2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
Molecular formula	C₈H₁₈O₅

Experimental data

Retention time	16.84
Adduct	[M+H]+
Actual mz	195.123
Theoretical mz	195.123
Error	2.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.9887

Identifiers and class information

Inchi key	UWHCKJMYHZGTIT-UHFFFAOYSA-N
Smiles	C(COCCOCCOCCO)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0094708
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:44920
Pubchem Compound ID	8200
PlantCyc ID
UNPD ID	UNPD121889
Coconut ID	CNP0180147
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	194.227
Computed dipole moment(dipole)	3.011
Total solvent accessible surface area (SASA)	498.67
Hydrophobic component of SASA (FOSA)	387.509
Hydrophilic component of SASA (FISA)	111.161
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	772.948
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0117254
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0241058
Globularity descriptor (glob)	0.816806
Predicted polarizability in cubic angstroms (QPpolrz)	17.074
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.291
Predicted octanol/gas partition coefficient (QPlogPoct)	11.965
Predicted water/gas partition coefficient (QPlogPw)	10.33
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.101
Predicted aqueous solubility (QPlogS)	-0.869
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.362
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.496
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	874.51
Predicted brain/blood partition coefficient (QPlogBB)	-1.27
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	427.962
Predicted skin permeability, log Kp (QPlogKp)	-2.416
PM3 calculated ionization potential (IP(ev))	10.462
PM3 calculated electron affinity (EA(eV))	-2.121
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.245
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.003
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)	71.128
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

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