Compound ID	CDAMM02279
Common name	(E)-2,6-Dimethyl-2,5-heptadienoic acid
IUPAC name	2,6-dimethylhepta-2,5-dienoic acid
Molecular formula	C₉H₁₄O₂

Experimental data

Retention time	7.12
Adduct	[M+Na]+
Actual mz	177.088
Theoretical mz	177.088
Error	1.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5304

Identifiers and class information

Inchi key	IGQGIACCENRGLM-SOFGYWHQSA-N
Smiles	O=C(O)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	HMDB0035135
KNApSAcK ID	C00036340
FooDB ID	FDB013771
DrugBank ID
ChEBI ID
Pubchem Compound ID	85770445
PlantCyc ID
UNPD ID	UNPD162821
Coconut ID	CNP0318467
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	154.208
Computed dipole moment(dipole)	6.595
Total solvent accessible surface area (SASA)	412.829
Hydrophobic component of SASA (FOSA)	275.947
Hydrophilic component of SASA (FISA)	105.347
Pie component of the SASA (PISA)	31.535
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	654.421
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0664579
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0048446
Globularity descriptor (glob)	0.883011
Predicted polarizability in cubic angstroms (QPpolrz)	18.411
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.393
Predicted octanol/gas partition coefficient (QPlogPoct)	8.715
Predicted water/gas partition coefficient (QPlogPw)	4.417
Predicted octanol/water partition coefficient (QPlogPo/w)	2.329
Predicted aqueous solubility (QPlogS)	-2.587
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.532
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.768
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	251.474
Predicted brain/blood partition coefficient (QPlogBB)	-0.518
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	141.512
Predicted skin permeability, log Kp (QPlogKp)	-3.062
PM3 calculated ionization potential (IP(ev))	9.738
PM3 calculated electron affinity (EA(eV))	0.108
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.28
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.547
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)	49.845
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
P27695	APEX1	DNA-(apurinic or apyrimidinic site) lyase	T13348	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13348	DI0365	Retinopathy	[ICD-11: 9B71]	P27695	APEX1
T13348	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P27695	APEX1