Compound ID	CDAMM02116
Common name	1,1-Diethoxypentane
IUPAC name	1,1-diethoxypentane
Molecular formula	C₉H₂₀O₂

Experimental data

Retention time	6.63
Adduct	[M+H]+
Actual mz	161.153
Theoretical mz	161.153
Error	0.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4292

Identifiers and class information

Inchi key	XCWKYQWOLSOBCC-UHFFFAOYSA-N
Smiles	O(CC)C(OCC)CCCC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0038393
KNApSAcK ID
FooDB ID	FDB017744
DrugBank ID
ChEBI ID
Pubchem Compound ID	77223
PlantCyc ID
UNPD ID	UNPD121524
Coconut ID	CNP0384522
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	160.256
Computed dipole moment(dipole)	2.491
Total solvent accessible surface area (SASA)	460.765
Hydrophobic component of SASA (FOSA)	460.765
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)	738.947
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.4
Free energy of solvation of dipole (dip^2/V)	0.0083985
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.857883
Predicted polarizability in cubic angstroms (QPpolrz)	18.924
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.914
Predicted octanol/gas partition coefficient (QPlogPoct)	6.636
Predicted water/gas partition coefficient (QPlogPw)	2.633
Predicted octanol/water partition coefficient (QPlogPo/w)	2.026
Predicted aqueous solubility (QPlogS)	-2.588
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.588
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.832
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.44
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.231
PM3 calculated ionization potential (IP(ev))	10.661
PM3 calculated electron affinity (EA(eV))	-2.346
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.444
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)	14.396
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