Compound ID	CDAMM02212
Common name	(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
IUPAC name	2,7-dimethylocta-2,4-dienedioic acid
Molecular formula	C₁₀H₁₄O₄

Experimental data

Retention time	10.16
Adduct	[M+H]+
Actual mz	199.096
Theoretical mz	199.096
Error	0.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0517

Identifiers and class information

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

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0034099
KNApSAcK ID
FooDB ID	FDB012363
DrugBank ID
ChEBI ID
Pubchem Compound ID	71336252
PlantCyc ID
UNPD ID	UNPD211634
Coconut ID	CNP0127907
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	198.218
Computed dipole moment(dipole)	8.798
Total solvent accessible surface area (SASA)	452.706
Hydrophobic component of SASA (FOSA)	237.55
Hydrophilic component of SASA (FISA)	185.274
Pie component of the SASA (PISA)	29.882
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	740.031
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.104605
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0124956
Globularity descriptor (glob)	0.874008
Predicted polarizability in cubic angstroms (QPpolrz)	19.895
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.004
Predicted octanol/gas partition coefficient (QPlogPoct)	12.571
Predicted water/gas partition coefficient (QPlogPw)	7.818
Predicted octanol/water partition coefficient (QPlogPo/w)	1.914
Predicted aqueous solubility (QPlogS)	-2.171
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.715
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.098
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.121
Predicted brain/blood partition coefficient (QPlogBB)	-1.415
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.185
Predicted skin permeability, log Kp (QPlogKp)	-4.253
PM3 calculated ionization potential (IP(ev))	9.609
PM3 calculated electron affinity (EA(eV))	0.672
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.708
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.874
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)	97.463
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP