Compound ID	CDAMM01385
Common name	Diethyl succinate
IUPAC name	diethyl butanedioate
Molecular formula	C₈H₁₄O₄

Experimental data

Retention time	10.68
Adduct	[M+H]+
Actual mz	175.098
Theoretical mz	175.096
Error	6.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4302

Identifiers and class information

Inchi key	DKMROQRQHGEIOW-UHFFFAOYSA-N
Smiles	O=C(OCC)CCC(=O)OCC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0033838
KNApSAcK ID	C00050494
FooDB ID	FDB012012
DrugBank ID
ChEBI ID
Pubchem Compound ID	31249
PlantCyc ID
UNPD ID	UNPD24174
Coconut ID	CNP0115480
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	174.196
Computed dipole moment(dipole)	0
Total solvent accessible surface area (SASA)	475.655
Hydrophobic component of SASA (FOSA)	364.531
Hydrophilic component of SASA (FISA)	111.124
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	732.123
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.825902
Predicted polarizability in cubic angstroms (QPpolrz)	19.935
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.434
Predicted octanol/gas partition coefficient (QPlogPoct)	7.729
Predicted water/gas partition coefficient (QPlogPw)	4.457
Predicted octanol/water partition coefficient (QPlogPo/w)	1.354
Predicted aqueous solubility (QPlogS)	-2.322
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.917
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.349
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	875.206
Predicted brain/blood partition coefficient (QPlogBB)	-0.824
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	428.33
Predicted skin permeability, log Kp (QPlogKp)	-3.087
PM3 calculated ionization potential (IP(ev))	11.131
PM3 calculated electron affinity (EA(eV))	-0.587
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.539
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.534
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)	73.892
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	SwissTargetPrediction
P01375	TNF	TNF-alpha	T20178	SEA
Q08752	PPID	Peptidyl-prolyl cis-trans isomerase D	T52447	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
Q14191	WRN	Werner syndrome ATP-dependent helicase	T47583	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T81443	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	O00206	TLR4
T81443	DI0346	Prostate cancer	[ICD-11: 2C82]	O00206	TLR4
T81443	DI0375	Sepsis	[ICD-11: 1G40-1G41]	O00206	TLR4
T20178	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P01375	TNF
T20178	DI0274	Multiple myeloma	[ICD-11: 2A83]	P01375	TNF
T20178	DI0351	Psoriasis	[ICD-11: EA90]	P01375	TNF
T20178	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01375	TNF
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T47583	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	Q14191	WRN