Compound ID	CDAMM00203
Common name	undecaethylene glycol
IUPAC name	2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Molecular formula	C₂₂H₄₆O₁₂

Experimental data

Retention time	34.09
Adduct	[M+H]+
Actual mz	503.306
Theoretical mz	503.306
Error	0.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.861

Identifiers and class information

Inchi key	PSVXZQVXSXSQRO-UHFFFAOYSA-N
Smiles	C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)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
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:46801
Pubchem Compound ID	81260
PlantCyc ID
UNPD ID
Coconut ID	CNP0179339
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	33
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	502.598
Computed dipole moment(dipole)	3.284
Total solvent accessible surface area (SASA)	1123.46
Hydrophobic component of SASA (FOSA)	1014.79
Hydrophilic component of SASA (FISA)	108.666
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1856.81
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	20.4
Free energy of solvation of dipole (dip^2/V)	0.0058076
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0256796
Globularity descriptor (glob)	0.650307
Predicted polarizability in cubic angstroms (QPpolrz)	46.966
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.803
Predicted octanol/gas partition coefficient (QPlogPoct)	27.295
Predicted water/gas partition coefficient (QPlogPw)	18.905
Predicted octanol/water partition coefficient (QPlogPo/w)	1.261
Predicted aqueous solubility (QPlogS)	-3.217
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.281
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.19
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	923.465
Predicted brain/blood partition coefficient (QPlogBB)	-3.138
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	453.914
Predicted skin permeability, log Kp (QPlogKp)	-0.354
PM3 calculated ionization potential (IP(ev))	10.382
PM3 calculated electron affinity (EA(eV))	-1.907
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-2.105
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	61.49
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)	129.003
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names