Compound ID	CDAMM00302
Common name	2,6,6-Trimethyl-2-cyclohexene-1,4-dione
IUPAC name	2,6,6-trimethylcyclohex-2-ene-1,4-dione
Molecular formula	C₉H₁₂O₂

Experimental data

Retention time	20.235
Adduct	[M+H]+
Actual mz	153.09
Theoretical mz	153.091
Error	3.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.88

Identifiers and class information

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

Plant source

Pedalium murex L.

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0040216
KNApSAcK ID	C00035002
FooDB ID	FDB004389
DrugBank ID
ChEBI ID
Pubchem Compound ID	62374
PlantCyc ID
UNPD ID	UNPD106311
Coconut ID
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	152.193
Computed dipole moment(dipole)	0.984
Total solvent accessible surface area (SASA)	369.121
Hydrophobic component of SASA (FOSA)	252.923
Hydrophilic component of SASA (FISA)	84.97
Pie component of the SASA (PISA)	31.228
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	593.852
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0016309
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.925653
Predicted polarizability in cubic angstroms (QPpolrz)	17.91
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.766
Predicted octanol/gas partition coefficient (QPlogPoct)	7.361
Predicted water/gas partition coefficient (QPlogPw)	5.338
Predicted octanol/water partition coefficient (QPlogPo/w)	0.655
Predicted aqueous solubility (QPlogS)	-1.118
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.68
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.884
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1549.28
Predicted brain/blood partition coefficient (QPlogBB)	-0.098
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	794.067
Predicted skin permeability, log Kp (QPlogKp)	-2.975
PM3 calculated ionization potential (IP(ev))	10.679
PM3 calculated electron affinity (EA(eV))	1.136
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.728
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.88
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)	53.064
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
P06401	PGR	Progesterone receptor	T22939	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T22939	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P06401	PGR
T22939	DI0100	Contraceptive management	[ICD-11: QA21]	P06401	PGR
T22939	DI0255	Menstrual cycle bleeding disorder	[ICD-11: GA20]	P06401	PGR
T22939	DI0344	Preterm labour/delivery	[ICD-11: JB00]	P06401	PGR
T22939	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06401	PGR