Compound ID	CDAMM02105
Common name	trans-3-Hexenyl acetate
IUPAC name	hex-3-enyl acetate
Molecular formula	C₈H₁₄O₂

Experimental data

Retention time	7.5
Adduct	[M+Na]+
Actual mz	165.088
Theoretical mz	165.088
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	6.2262

Identifiers and class information

Inchi key	NPFVOOAXDOBMCE-SNAWJCMRSA-N
Smiles	O=C(OCCC=CCC)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0032533
KNApSAcK ID	C00048964
FooDB ID	FDB004342
DrugBank ID
ChEBI ID	CHEBI:61316
Pubchem Compound ID	15574
PlantCyc ID	CPD-12846
UNPD ID	UNPD125474
Coconut ID	CNP0265323
LipidMAPS ID	LMFA07010179
NANPDB ID

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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	142.197
Computed dipole moment(dipole)	2.975
Total solvent accessible surface area (SASA)	437.557
Hydrophobic component of SASA (FOSA)	353.722
Hydrophilic component of SASA (FISA)	68.287
Pie component of the SASA (PISA)	15.547
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	665.475
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0133
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.842464
Predicted polarizability in cubic angstroms (QPpolrz)	18.058
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.606
Predicted octanol/gas partition coefficient (QPlogPoct)	6.066
Predicted water/gas partition coefficient (QPlogPw)	2.43
Predicted octanol/water partition coefficient (QPlogPo/w)	2.208
Predicted aqueous solubility (QPlogS)	-2.811
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.165
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.155
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2230.13
Predicted brain/blood partition coefficient (QPlogBB)	-0.319
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1177.21
Predicted skin permeability, log Kp (QPlogKp)	-2.339
PM3 calculated ionization potential (IP(ev))	10.044
PM3 calculated electron affinity (EA(eV))	-0.805
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.155
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)	38.949
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
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
P28476	GABRR2	GABA(A) receptor rho2	T90682	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3