Compound ID	CDAMM00812
Common name	Peperinic acid
IUPAC name	7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
Molecular formula	C₁₀H₁₄O₃

Experimental data

Retention time	18.2
Adduct	[M+Na]+
Actual mz	205.086
Theoretical mz	205.083
Error	12.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6806

Identifiers and class information

Inchi key	LBNWZGLSMCTAQB-UHFFFAOYNA-N
Smiles	O=C1OC2(O)C(=C1C)CCC(C)C2
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0038181
KNApSAcK ID	C00010958
FooDB ID	FDB017420
DrugBank ID
ChEBI ID
Pubchem Compound ID	156203
PlantCyc ID
UNPD ID	UNPD72798
Coconut ID	CNP0117721
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	182.219
Computed dipole moment(dipole)	5.69
Total solvent accessible surface area (SASA)	388.799
Hydrophobic component of SASA (FOSA)	284.737
Hydrophilic component of SASA (FISA)	99.366
Pie component of the SASA (PISA)	4.695
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	641.298
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0504811
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0096451
Globularity descriptor (glob)	0.925011
Predicted polarizability in cubic angstroms (QPpolrz)	18.913
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.394
Predicted octanol/gas partition coefficient (QPlogPoct)	9.701
Predicted water/gas partition coefficient (QPlogPw)	6.3
Predicted octanol/water partition coefficient (QPlogPo/w)	1.098
Predicted aqueous solubility (QPlogS)	-2.021
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.718
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.768
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1131.38
Predicted brain/blood partition coefficient (QPlogBB)	-0.271
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	565.321
Predicted skin permeability, log Kp (QPlogKp)	-3.238
PM3 calculated ionization potential (IP(ev))	10.563
PM3 calculated electron affinity (EA(eV))	0.6
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.332
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.031
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)	61.421
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
P04054	PLA2G1B	Phospholipase A2 group 1B	T31479	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31479	DI0230	Leishmaniasis	[ICD-11: 1F54]	P04054	PLA2G1B
T31479	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P04054	PLA2G1B
T31479	DI0367	Rosacea	[ICD-11: ED90]	P04054	PLA2G1B
T31479	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P04054	PLA2G1B