Compound ID	CDAMM02098
Common name	(??)-Citronellyl acetate
IUPAC name	3,7-dimethyloct-6-enyl acetate
Molecular formula	C₁₂H₂₂O₂

Experimental data

Retention time	7.12
Adduct	[M+H]+
Actual mz	199.169
Theoretical mz	199.169
Error	1.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6095

Identifiers and class information

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

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0034160
KNApSAcK ID	C00035564
FooDB ID	FDB012446
DrugBank ID
ChEBI ID	CHEBI:70478
Pubchem Compound ID	9017
PlantCyc ID
UNPD ID	UNPD140986
Coconut ID	CNP0277078
LipidMAPS ID	LMFA07010812
NANPDB ID	NANPDB_5233

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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	198.305
Computed dipole moment(dipole)	3.142
Total solvent accessible surface area (SASA)	525.355
Hydrophobic component of SASA (FOSA)	453.314
Hydrophilic component of SASA (FISA)	59.232
Pie component of the SASA (PISA)	12.809
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	869.844
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0113516
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.838829
Predicted polarizability in cubic angstroms (QPpolrz)	24.927
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.68
Predicted octanol/gas partition coefficient (QPlogPoct)	8.333
Predicted water/gas partition coefficient (QPlogPw)	2.12
Predicted octanol/water partition coefficient (QPlogPo/w)	3.601
Predicted aqueous solubility (QPlogS)	-4.149
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.357
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.201
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2717.71
Predicted brain/blood partition coefficient (QPlogBB)	-0.359
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1457.71
Predicted skin permeability, log Kp (QPlogKp)	-1.99
PM3 calculated ionization potential (IP(ev))	9.58
PM3 calculated electron affinity (EA(eV))	-0.966
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.353
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)	38.184
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