Compound ID	CDAMM00978
Common name	Quinone
IUPAC name	cyclohexa-2,5-diene-1,4-dione
Molecular formula	C₆H₄O₂

Experimental data

Retention time	18.84
Adduct	[M+H]+
Actual mz	109.029
Theoretical mz	109.028
Error	5.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4164

Identifiers and class information

Inchi key	AZQWKYJCGOJGHM-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)C=C1
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0003364
KNApSAcK ID
FooDB ID	FDB005755
DrugBank ID
ChEBI ID	CHEBI:16509
Pubchem Compound ID	4650
PlantCyc ID
UNPD ID	UNPD191854
Coconut ID	CNP0164682
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	108.096
Computed dipole moment(dipole)	0
Total solvent accessible surface area (SASA)	284.553
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	128.061
Pie component of the SASA (PISA)	156.492
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	416.595
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)	0.948008
Predicted polarizability in cubic angstroms (QPpolrz)	12.013
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.253
Predicted octanol/gas partition coefficient (QPlogPoct)	5.729
Predicted water/gas partition coefficient (QPlogPw)	6.279
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.789
Predicted aqueous solubility (QPlogS)	-0.053
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.127
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.12
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	604.64
Predicted brain/blood partition coefficient (QPlogBB)	-0.386
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	287.193
Predicted skin permeability, log Kp (QPlogKp)	-3.328
PM3 calculated ionization potential (IP(ev))	10.991
PM3 calculated electron affinity (EA(eV))	1.961
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-1.243
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.111
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)	61.677
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
P22303	ACHE	Acetylcholinesterase	T30082	SwissTargetPrediction
P21397	MAOA	Monoamine oxidase A	T83875	SEA
P06276	BCHE	Butyrylcholinesterase	T99799	SwissTargetPrediction
P29466	CASP1	Caspase-1	T98269	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T83875	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P21397	MAOA
T83875	DI0331	Parkinsonism	[ICD-11: 8A00]	P21397	MAOA
T99799	DI0324	Pain	[ICD-11: MG30-MG3Z]	P06276	BCHE
T99799	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P06276	BCHE
T98269	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P29466	CASP1
T98269	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P29466	CASP1
T98269	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P29466	CASP1
T98269	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P29466	CASP1