Compound ID	CDAMM02091
Common name	Neryl propionate
IUPAC name	3,7-dimethylocta-2,6-dienyl propanoate
Molecular formula	C₁₃H₂₂O₂

Experimental data

Retention time	8.91
Adduct	[M+H]+
Actual mz	211.169
Theoretical mz	211.169
Error	0.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9933

Identifiers and class information

Inchi key	BYCHQEILESTMQU-XFXZXTDPSA-N
Smiles	O=C(OCC=C(C)CCC=C(C)C)CC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0038258
KNApSAcK ID
FooDB ID	FDB017552
DrugBank ID
ChEBI ID
Pubchem Compound ID	7782
PlantCyc ID
UNPD ID	UNPD15817
Coconut ID	CNP0223801
LipidMAPS ID	LMFA07010614
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	210.316
Computed dipole moment(dipole)	3.104
Total solvent accessible surface area (SASA)	565.995
Hydrophobic component of SASA (FOSA)	487.109
Hydrophilic component of SASA (FISA)	55.867
Pie component of the SASA (PISA)	23.02
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	923.003
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.010438
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.810005
Predicted polarizability in cubic angstroms (QPpolrz)	27.152
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.183
Predicted octanol/gas partition coefficient (QPlogPoct)	9.012
Predicted water/gas partition coefficient (QPlogPw)	2.264
Predicted octanol/water partition coefficient (QPlogPo/w)	3.983
Predicted aqueous solubility (QPlogS)	-4.919
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.612
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.716
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2924.94
Predicted brain/blood partition coefficient (QPlogBB)	-0.366
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1578.22
Predicted skin permeability, log Kp (QPlogKp)	-1.892
PM3 calculated ionization potential (IP(ev))	9.571
PM3 calculated electron affinity (EA(eV))	-0.556
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.508
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)	37.255
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P48449	LSS	Lanosterol synthase	T56175	SEA
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q14191	WRN	Werner syndrome ATP-dependent helicase	T47583	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T56175	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P48449	LSS
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T47583	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	Q14191	WRN
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1