Compound ID	CDAMM02110
Common name	Methyl citronellate
IUPAC name	methyl 3,7-dimethyloct-6-enoate
Molecular formula	C₁₁H₂₀O₂

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	185.154
Theoretical mz	185.153
Error	6.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8184

Identifiers and class information

Inchi key	ZFLPOPCZMXGUOJ-UHFFFAOYNA-N
Smiles	O=C(OC)CC(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0037225
KNApSAcK ID	C00035691
FooDB ID	FDB016232
DrugBank ID
ChEBI ID
Pubchem Compound ID	61290
PlantCyc ID
UNPD ID	UNPD196014
Coconut ID	CNP0144792
LipidMAPS ID	LMFA07010524
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	184.278
Computed dipole moment(dipole)	3.435
Total solvent accessible surface area (SASA)	499.923
Hydrophobic component of SASA (FOSA)	430.975
Hydrophilic component of SASA (FISA)	56.282
Pie component of the SASA (PISA)	12.666
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	810.465
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0145558
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.840913
Predicted polarizability in cubic angstroms (QPpolrz)	23.191
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.054
Predicted octanol/gas partition coefficient (QPlogPoct)	7.786
Predicted water/gas partition coefficient (QPlogPw)	2.258
Predicted octanol/water partition coefficient (QPlogPo/w)	3.234
Predicted aqueous solubility (QPlogS)	-3.83
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.059
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.167
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2898.53
Predicted brain/blood partition coefficient (QPlogBB)	-0.268
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1562.82
Predicted skin permeability, log Kp (QPlogKp)	-2.032
PM3 calculated ionization potential (IP(ev))	9.617
PM3 calculated electron affinity (EA(eV))	-0.924
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.223
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)	35.733
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
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