Compound ID	CDAMM02097
Common name	Citronellyl propionate
IUPAC name	3,7-dimethyloct-6-enyl propanoate
Molecular formula	C₁₃H₂₄O₂

Experimental data

Retention time	4.75
Adduct	[M+H]+
Actual mz	213.186
Theoretical mz	213.185
Error	1.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7233

Identifiers and class information

Inchi key	POPNTVRHTZDEBW-UHFFFAOYNA-N
Smiles	O=C(OCCC(C)CCC=C(C)C)CC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0037226
KNApSAcK ID
FooDB ID	FDB016233
DrugBank ID
ChEBI ID
Pubchem Compound ID	8834
PlantCyc ID
UNPD ID	UNPD181474
Coconut ID	CNP0196713
LipidMAPS ID	LMFA07010820
NANPDB ID	NANPDB_1981

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	212.331
Computed dipole moment(dipole)	3.075
Total solvent accessible surface area (SASA)	570.373
Hydrophobic component of SASA (FOSA)	499.838
Hydrophilic component of SASA (FISA)	57.607
Pie component of the SASA (PISA)	12.928
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	936.208
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0101024
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.811436
Predicted polarizability in cubic angstroms (QPpolrz)	26.942
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.264
Predicted octanol/gas partition coefficient (QPlogPoct)	8.9
Predicted water/gas partition coefficient (QPlogPw)	1.997
Predicted octanol/water partition coefficient (QPlogPo/w)	4.045
Predicted aqueous solubility (QPlogS)	-4.839
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.654
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.645
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2815.86
Predicted brain/blood partition coefficient (QPlogBB)	-0.442
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1514.7
Predicted skin permeability, log Kp (QPlogKp)	-1.864
PM3 calculated ionization potential (IP(ev))	9.57
PM3 calculated electron affinity (EA(eV))	-0.979
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.504
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)	37.289
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
Q14191	WRN	Werner syndrome ATP-dependent helicase	T47583	SEA
P21757	MSR1	Macrophage scavenger receptor types I and II	T50007	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T47583	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	Q14191	WRN