Compound ID	CDAMM02177
Common name	xi-1-Butoxy-1-methoxyethane
IUPAC name	1-(1-methoxyethoxy)butane
Molecular formula	C₇H₁₆O₂

Experimental data

Retention time	7.12
Adduct	[M+Na]+
Actual mz	155.105
Theoretical mz	155.104
Error	3.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1601

Identifiers and class information

Inchi key	DGUULUIJEFJCKG-UHFFFAOYNA-N
Smiles	O(C)C(OCCCC)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0037636
KNApSAcK ID
FooDB ID	FDB016752
DrugBank ID
ChEBI ID
Pubchem Compound ID	12651581
PlantCyc ID
UNPD ID	UNPD192293
Coconut ID	CNP0139681
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	132.202
Computed dipole moment(dipole)	2.647
Total solvent accessible surface area (SASA)	388.273
Hydrophobic component of SASA (FOSA)	388.273
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	605.549
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.4
Free energy of solvation of dipole (dip^2/V)	0.0115748
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.891513
Predicted polarizability in cubic angstroms (QPpolrz)	14.87
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.748
Predicted octanol/gas partition coefficient (QPlogPoct)	5.399
Predicted water/gas partition coefficient (QPlogPw)	2.899
Predicted octanol/water partition coefficient (QPlogPo/w)	1.21
Predicted aqueous solubility (QPlogS)	-1.199
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.199
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.287
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.585
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.842
PM3 calculated ionization potential (IP(ev))	10.695
PM3 calculated electron affinity (EA(eV))	-2.334
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.746
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	15.801
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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