Compound ID	CDAMM02376
Common name	Pregeijerene
IUPAC name	1,7-dimethylcyclodeca-1,3,7-triene
Molecular formula	C₁₂H₁₈

Experimental data

Retention time	9.21
Adduct	[2M+K]+
Actual mz	363.243
Theoretical mz	363.245
Error	6.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2638

Identifiers and class information

Inchi key	ACTKFDMFHYIKRY-MBDGBGPPSA-N
Smiles	C=1C=C(C)CCC=C(C)CCC1
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0036759
KNApSAcK ID	C00012406
FooDB ID	FDB015699
DrugBank ID
ChEBI ID
Pubchem Compound ID	555328
PlantCyc ID
UNPD ID	UNPD102002
Coconut ID	CNP0237437
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	2
Molecular weight (mol_MW)	162.274
Computed dipole moment(dipole)	0.345
Total solvent accessible surface area (SASA)	406.121
Hydrophobic component of SASA (FOSA)	370.926
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	35.195
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	682.24
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0001746
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.922858
Predicted polarizability in cubic angstroms (QPpolrz)	21.485
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.078
Predicted octanol/gas partition coefficient (QPlogPoct)	6.026
Predicted water/gas partition coefficient (QPlogPw)	-0.268
Predicted octanol/water partition coefficient (QPlogPo/w)	4.297
Predicted aqueous solubility (QPlogS)	-4.918
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.918
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.948
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.935
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.396
PM3 calculated ionization potential (IP(ev))	9.222
PM3 calculated electron affinity (EA(eV))	-0.709
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.599
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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
Q07869	PPARA	Peroxisome proliferator-activated receptor alpha	T86591	SwissTargetPrediction
P34972	CNR2	Cannabinoid receptor 2	T37693	SwissTargetPrediction
P08151	GLI1	Zinc finger protein GLI1	T40890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86591	DI0187	Hyperlipidemia	[ICD-11: 5C80]	Q07869	PPARA
T86591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q07869	PPARA
T86591	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q07869	PPARA
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2