Compound ID	CDAMM02141
Common name	3,4-Dihydrocadalene
IUPAC name	4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Molecular formula	C₁₅H₂₀

Experimental data

Retention time	8.76
Adduct	[2M+K]+
Actual mz	439.274
Theoretical mz	439.277
Error	6.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7275

Identifiers and class information

Inchi key	CUUMXRBKJIDIAY-UHFFFAOYNA-N
Smiles	C1=CC=2C(=CCC(C2C=C1C)C(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0036453
KNApSAcK ID	C00020067
FooDB ID	FDB015342
DrugBank ID
ChEBI ID	CHEBI:88732
Pubchem Compound ID	528708
PlantCyc ID
UNPD ID	UNPD138238
Coconut ID	CNP0248682
LipidMAPS ID
NANPDB ID	NANPDB_5082

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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	200.323
Computed dipole moment(dipole)	0.255
Total solvent accessible surface area (SASA)	463.237
Hydrophobic component of SASA (FOSA)	354.82
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	108.417
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	793.654
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	8.17e-05
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.894917
Predicted polarizability in cubic angstroms (QPpolrz)	26.001
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.485
Predicted octanol/gas partition coefficient (QPlogPoct)	7.648
Predicted water/gas partition coefficient (QPlogPw)	0.456
Predicted octanol/water partition coefficient (QPlogPo/w)	5.318
Predicted aqueous solubility (QPlogS)	-6.077
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.077
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.749
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.903
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.042
PM3 calculated ionization potential (IP(ev))	8.683
PM3 calculated electron affinity (EA(eV))	0.007
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.88
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)	1

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