Compound ID	CDAMM02143
Common name	3,7,11,15-Tetramethylhexadec-1-ene
IUPAC name	3,7,11,15-tetramethylhexadec-1-ene
Molecular formula	C₂₀H₄₀

Experimental data

Retention time	13.99
Adduct	[M+H]+
Actual mz	281.321
Theoretical mz	281.32
Error	2.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4655

Identifiers and class information

Inchi key	XQNRAQZFPXUCOT-UHFFFAOYNA-N
Smiles	C=CC(C)CCCC(C)CCCC(C)CCCC(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00048281
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	529408
PlantCyc ID
UNPD ID	UNPD75916
Coconut ID	CNP0316421
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	13
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	280.536
Computed dipole moment(dipole)	0.185
Total solvent accessible surface area (SASA)	711.749
Hydrophobic component of SASA (FOSA)	685.48
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	26.269
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1270.31
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	2.7e-05
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.796974
Predicted polarizability in cubic angstroms (QPpolrz)	36.587
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.253
Predicted octanol/gas partition coefficient (QPlogPoct)	10.613
Predicted water/gas partition coefficient (QPlogPw)	-3.763
Predicted octanol/water partition coefficient (QPlogPo/w)	9.481
Predicted aqueous solubility (QPlogS)	-11.038
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.038
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.942
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	1.565
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.179
PM3 calculated ionization potential (IP(ev))	10.203
PM3 calculated electron affinity (EA(eV))	-1.077
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	1.754
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q12809	KCNH2	HERG	T20251	SwissTargetPrediction
P29274	ADORA2A	Adenosine A2a receptor	T77365	SwissTargetPrediction
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SwissTargetPrediction
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SwissTargetPrediction
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SwissTargetPrediction
P49682	CXCR3	C-X-C chemokine receptor type 3	T25315	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20251	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q12809	KCNH2
T77365	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P29274	ADORA2A
T77365	DI0331	Parkinsonism	[ICD-11: 8A00]	P29274	ADORA2A
T77365	DI0359	Radionuclide imaging	[ICD-11: N.A.]	P29274	ADORA2A
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T48873	DI0079	Choreiform disorder	[ICD-11: 8A01]	Q05940	SLC18A2
T48873	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	Q05940	SLC18A2
T48873	DI0129	Dystonic disorder	[ICD-11: 8A02]	Q05940	SLC18A2
T48873	DI0137	Essential hypertension	[ICD-11: BA00]	Q05940	SLC18A2
T48873	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q05940	SLC18A2
T25315	DI0178	Hepatic fibrosis/cirrhosis	[ICD-11: DB93]	P49682	CXCR3
T25315	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P49682	CXCR3
T25315	DI0351	Psoriasis	[ICD-11: EA90]	P49682	CXCR3
T25315	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49682	CXCR3