Compound ID	CDAMM00874
Common name	4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde
IUPAC name	4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
Molecular formula	C₁₀H₁₂O₃

Experimental data

Retention time	12.15
Adduct	[M+H]+
Actual mz	181.088
Theoretical mz	181.086
Error	11.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5881

Identifiers and class information

Inchi key	COUDKMJLVVETJL-UHFFFAOYSA-N
Smiles	O=CC1=C(C(=O)C(O)=CC1(C)C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0037602
KNApSAcK ID	C00043190
FooDB ID	FDB016715
DrugBank ID
ChEBI ID
Pubchem Compound ID	15715950
PlantCyc ID
UNPD ID	UNPD68599
Coconut ID	CNP0116721
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	180.203
Computed dipole moment(dipole)	1.519
Total solvent accessible surface area (SASA)	389.462
Hydrophobic component of SASA (FOSA)	214.272
Hydrophilic component of SASA (FISA)	147.532
Pie component of the SASA (PISA)	27.657
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	643.398
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.003588
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0121963
Globularity descriptor (glob)	0.92545
Predicted polarizability in cubic angstroms (QPpolrz)	18.575
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.921
Predicted octanol/gas partition coefficient (QPlogPoct)	9.724
Predicted water/gas partition coefficient (QPlogPw)	7.55
Predicted octanol/water partition coefficient (QPlogPo/w)	0.508
Predicted aqueous solubility (QPlogS)	-1.571
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.432
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.87
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	395.23
Predicted brain/blood partition coefficient (QPlogBB)	-0.705
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	181.381
Predicted skin permeability, log Kp (QPlogKp)	-3.949
PM3 calculated ionization potential (IP(ev))	9.796
PM3 calculated electron affinity (EA(eV))	1.43
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.525
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.397
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)	80.692
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names