Compound ID	CDAMM01964
Common name	Butylcyclohexane
IUPAC name	butylcyclohexane
Molecular formula	C₁₀H₂₀

Experimental data

Retention time	14.92
Adduct	[2M+Na]+
Actual mz	303.306
Theoretical mz	303.303
Error	7.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1259

Identifiers and class information

Inchi key	GGBJHURWWWLEQH-UHFFFAOYSA-N
Smiles	CCCCC1CCCCC1
Superclass	Hydrocarbons
Class	Saturated hydrocarbons

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0041402
KNApSAcK ID
FooDB ID	FDB021341
DrugBank ID
ChEBI ID
Pubchem Compound ID	15506
PlantCyc ID
UNPD ID	UNPD37394
Coconut ID	CNP0108784
LipidMAPS ID	LMFA11000657
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	140.268
Computed dipole moment(dipole)	0.047
Total solvent accessible surface area (SASA)	415.221
Hydrophobic component of SASA (FOSA)	415.221
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	669.265
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	3.3e-06
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.89115
Predicted polarizability in cubic angstroms (QPpolrz)	18.704
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.425
Predicted octanol/gas partition coefficient (QPlogPoct)	4.819
Predicted water/gas partition coefficient (QPlogPw)	-1.315
Predicted octanol/water partition coefficient (QPlogPo/w)	5.493
Predicted aqueous solubility (QPlogS)	-5.641
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.641
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.293
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	1.023
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	1.37
PM3 calculated ionization potential (IP(ev))	11.174
PM3 calculated electron affinity (EA(eV))	-3.102
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0.433
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)	1
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
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P06280	GLA	Alpha-galactosidase A	T61339	SEA
P19835	CEL	Cholesterol esterase	T39677	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T39677	DI0325	Pancreas disease	[ICD-11: DC35-DC3Z]	P19835	CEL