Compound ID	CDAMM02208
Common name	2-Isopropyl-1,4-hexadiene
IUPAC name	6-methyl-5-methylidenehept-2-ene
Molecular formula	C₉H₁₆

Experimental data

Retention time	14.86
Adduct	[M+Na]+
Actual mz	147.113
Theoretical mz	147.114
Error	4.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4487

Identifiers and class information

Inchi key	KKKHJDOOIQCWIL-AATRIKPKSA-N
Smiles	C=C(CC=CC)C(C)C
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0037777
KNApSAcK ID
FooDB ID	FDB016919
DrugBank ID
ChEBI ID
Pubchem Compound ID	53999360
PlantCyc ID
UNPD ID	UNPD128308
Coconut ID	CNP0184653
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	124.225
Computed dipole moment(dipole)	0.404
Total solvent accessible surface area (SASA)	384.721
Hydrophobic component of SASA (FOSA)	343.329
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	41.392
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	614.674
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0002662
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.908759
Predicted polarizability in cubic angstroms (QPpolrz)	16.914
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.295
Predicted octanol/gas partition coefficient (QPlogPoct)	4.296
Predicted water/gas partition coefficient (QPlogPw)	-1.284
Predicted octanol/water partition coefficient (QPlogPo/w)	3.932
Predicted aqueous solubility (QPlogS)	-4.154
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.214
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.206
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.879
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.086
PM3 calculated ionization potential (IP(ev))	9.742
PM3 calculated electron affinity (EA(eV))	-0.939
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.275
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names