Compound ID	CDAMM02090
Common name	Geranyl acetate
IUPAC name	3,7-dimethylocta-2,6-dienyl acetate
Molecular formula	C₁₂H₂₀O₂

Experimental data

Retention time	7.5
Adduct	[M+H]+
Actual mz	197.153
Theoretical mz	197.153
Error	1.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5681

Identifiers and class information

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

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0035157
KNApSAcK ID	C00003046
FooDB ID	FDB013794
DrugBank ID
ChEBI ID	CHEBI:5331
Pubchem Compound ID	7780
PlantCyc ID	CPD-9758
UNPD ID	UNPD173469
Coconut ID	CNP0301697
LipidMAPS ID	LMFA07010189
NANPDB ID	NANPDB_4476

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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	196.289
Computed dipole moment(dipole)	3.342
Total solvent accessible surface area (SASA)	532.314
Hydrophobic component of SASA (FOSA)	440.927
Hydrophilic component of SASA (FISA)	67.541
Pie component of the SASA (PISA)	23.847
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	861.744
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0129595
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.822714
Predicted polarizability in cubic angstroms (QPpolrz)	25.35
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.67
Predicted octanol/gas partition coefficient (QPlogPoct)	8.544
Predicted water/gas partition coefficient (QPlogPw)	2.489
Predicted octanol/water partition coefficient (QPlogPo/w)	3.504
Predicted aqueous solubility (QPlogS)	-4.443
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.314
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.514
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2266.77
Predicted brain/blood partition coefficient (QPlogBB)	-0.403
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1198.13
Predicted skin permeability, log Kp (QPlogKp)	-2.2
PM3 calculated ionization potential (IP(ev))	9.576
PM3 calculated electron affinity (EA(eV))	-0.557
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.372
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)	38.924
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
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
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
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