Compound ID	CDAMM02375
Common name	(3Z,6Z)-3,6-Nonadienal
IUPAC name	nona-3,6-dienal
Molecular formula	C₉H₁₄O

Experimental data

Retention time	9.58
Adduct	[M+NH4]+
Actual mz	156.138
Theoretical mz	156.138
Error	1.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9016

Identifiers and class information

Inchi key	FIDBXHOCOXRPRO-CWWKMNTPSA-N
Smiles	O=CCC=CCC=CCC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0031152
KNApSAcK ID
FooDB ID	FDB003165
DrugBank ID
ChEBI ID	CHEBI:80444
Pubchem Compound ID	519906
PlantCyc ID	CPD-8685
UNPD ID	UNPD169882
Coconut ID	CNP0146228
LipidMAPS ID	LMFA06000047
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	138.209
Computed dipole moment(dipole)	3.913
Total solvent accessible surface area (SASA)	428.914
Hydrophobic component of SASA (FOSA)	321.102
Hydrophilic component of SASA (FISA)	77.531
Pie component of the SASA (PISA)	30.281
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	666.829
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0229583
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.860607
Predicted polarizability in cubic angstroms (QPpolrz)	17.611
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.92
Predicted octanol/gas partition coefficient (QPlogPoct)	6.124
Predicted water/gas partition coefficient (QPlogPw)	2.352
Predicted octanol/water partition coefficient (QPlogPo/w)	2.197
Predicted aqueous solubility (QPlogS)	-2.484
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.08
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.932
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1822.54
Predicted brain/blood partition coefficient (QPlogBB)	-0.436
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	946.477
Predicted skin permeability, log Kp (QPlogKp)	-2.362
PM3 calculated ionization potential (IP(ev))	9.967
PM3 calculated electron affinity (EA(eV))	-0.493
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.193
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)	38.147
Number of nitrogen and oxygen atoms (#NandO)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names