Compound ID	CDAMM02330
Common name	Citronellyl formate
IUPAC name	3,7-dimethyloct-6-enyl formate
Molecular formula	C₁₁H₂₀O₂

Experimental data

Retention time	9.74
Adduct	[M+H]+
Actual mz	185.154
Theoretical mz	185.153
Error	4.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0187

Identifiers and class information

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

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0033371
KNApSAcK ID	C00035565
FooDB ID	FDB011401
DrugBank ID
ChEBI ID	CHEBI:31406
Pubchem Compound ID	7778
PlantCyc ID
UNPD ID	UNPD57650
Coconut ID	CNP0301531
LipidMAPS ID	LMPR0102010014
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	184.278
Computed dipole moment(dipole)	2.464
Total solvent accessible surface area (SASA)	510.158
Hydrophobic component of SASA (FOSA)	392.759
Hydrophilic component of SASA (FISA)	104.753
Pie component of the SASA (PISA)	12.647
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	818.748
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0074156
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.829647
Predicted polarizability in cubic angstroms (QPpolrz)	22.88
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.43
Predicted octanol/gas partition coefficient (QPlogPoct)	7.754
Predicted water/gas partition coefficient (QPlogPw)	2.392
Predicted octanol/water partition coefficient (QPlogPo/w)	2.952
Predicted aqueous solubility (QPlogS)	-3.861
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.059
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.349
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1005.83
Predicted brain/blood partition coefficient (QPlogBB)	-0.813
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	497.828
Predicted skin permeability, log Kp (QPlogKp)	-2.829
PM3 calculated ionization potential (IP(ev))	9.559
PM3 calculated electron affinity (EA(eV))	-0.944
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.205
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)	48.885
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