Compound ID	CDAMM02142
Common name	5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene
IUPAC name	1,4,4,7a-tetramethyl-5H-indene
Molecular formula	C₁₃H₁₈

Experimental data

Retention time	8.9
Adduct	[2M+Na]+
Actual mz	371.272
Theoretical mz	371.271
Error	1.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1536

Identifiers and class information

Inchi key	XOFDOXJFXCEFDE-UHFFFAOYNA-N
Smiles	C=1C=C2C(C=CCC2(C)C)(C1C)C
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0036683
KNApSAcK ID	C00021911
FooDB ID	FDB015613
DrugBank ID
ChEBI ID
Pubchem Compound ID	528761
PlantCyc ID
UNPD ID	UNPD122069
Coconut ID	CNP0215359
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)	174.285
Computed dipole moment(dipole)	0.668
Total solvent accessible surface area (SASA)	406.51
Hydrophobic component of SASA (FOSA)	279.16
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	127.35
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	696.297
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0006412
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.934596
Predicted polarizability in cubic angstroms (QPpolrz)	22.928
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.974
Predicted octanol/gas partition coefficient (QPlogPoct)	6.715
Predicted water/gas partition coefficient (QPlogPw)	0.32
Predicted octanol/water partition coefficient (QPlogPo/w)	4.368
Predicted aqueous solubility (QPlogS)	-5.064
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.064
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.198
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.751
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.071
PM3 calculated ionization potential (IP(ev))	8.856
PM3 calculated electron affinity (EA(eV))	-0.301
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.639
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
P29274	ADORA2A	Adenosine A2a receptor	T77365	SwissTargetPrediction
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3