Compound ID	CDAMM00566
Common name	Succinic anhydride
IUPAC name	oxolane-2,5-dione
Molecular formula	C₄H₄O₃

Experimental data

Retention time	11.17
Adduct	[M+Na]+
Actual mz	123.005
Theoretical mz	123.005
Error	4.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4671

Identifiers and class information

Inchi key	RINCXYDBBGOEEQ-UHFFFAOYSA-N
Smiles	O=C1OC(=O)CC1
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Piper longum L.

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0032523
KNApSAcK ID	C00034296
FooDB ID	FDB010338
DrugBank ID
ChEBI ID	CHEBI:36595
Pubchem Compound ID	7922
PlantCyc ID
UNPD ID
Coconut ID	CNP0079889
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	100.074
Computed dipole moment(dipole)	5.792
Total solvent accessible surface area (SASA)	252.566
Hydrophobic component of SASA (FOSA)	110.383
Hydrophilic component of SASA (FISA)	142.183
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	363.502
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0922921
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.975277
Predicted polarizability in cubic angstroms (QPpolrz)	8.393
Predicted hexadecane/gas partition coefficient (QPlogPC16)	2.984
Predicted octanol/gas partition coefficient (QPlogPoct)	5.857
Predicted water/gas partition coefficient (QPlogPw)	5.726
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.509
Predicted aqueous solubility (QPlogS)	1.353
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.719
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.932
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	444.197
Predicted brain/blood partition coefficient (QPlogBB)	-0.433
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	205.788
Predicted skin permeability, log Kp (QPlogKp)	-4.14
PM3 calculated ionization potential (IP(ev))	11.639
PM3 calculated electron affinity (EA(eV))	0.131
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.531
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.497
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)	74.844
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
Q9BPW0	PPP5C	Serine/threonine-protein phosphatase	T04123	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names