Compound ID	CDAMM00371
Common name	3-Hydroxy-5Z-octenyl acetate
IUPAC name	[(Z)-3-hydroxyoct-5-enyl] acetate
Molecular formula	C₁₀H₁₈O₃

Experimental data

Retention time	57.471
Adduct	[M+H]+
Actual mz	187.127
Theoretical mz	187.133
Error	30.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5

Identifiers and class information

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

Plant source

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Phyllanthus urinaria L.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID	HMDB0030369
KNApSAcK ID
FooDB ID	FDB002215
DrugBank ID
ChEBI ID
Pubchem Compound ID	92034372
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	186.25
Computed dipole moment(dipole)	3.168
Total solvent accessible surface area (SASA)	500.055
Hydrophobic component of SASA (FOSA)	375.368
Hydrophilic component of SASA (FISA)	104.727
Pie component of the SASA (PISA)	19.96
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	794.183
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.7
Free energy of solvation of dipole (dip^2/V)	0.0126403
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0073992
Globularity descriptor (glob)	0.829394
Predicted polarizability in cubic angstroms (QPpolrz)	21.325
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.447
Predicted octanol/gas partition coefficient (QPlogPoct)	9.628
Predicted water/gas partition coefficient (QPlogPw)	5.336
Predicted octanol/water partition coefficient (QPlogPo/w)	2.001
Predicted aqueous solubility (QPlogS)	-2.954
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.593
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.388
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1006.42
Predicted brain/blood partition coefficient (QPlogBB)	-0.873
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	498.141
Predicted skin permeability, log Kp (QPlogKp)	-2.707
PM3 calculated ionization potential (IP(ev))	9.879
PM3 calculated electron affinity (EA(eV))	-0.854
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.227
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.408
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)	59.568
Number of nitrogen and oxygen atoms (#NandO)	3
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names