Compound ID	CDAMM02268
Common name	Eremopetasinorone A
IUPAC name	2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one
Molecular formula	C₁₃H₁₈O₂

Experimental data

Retention time	7.43
Adduct	[M+H]+
Actual mz	207.138
Theoretical mz	207.138
Error	1.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.924

Identifiers and class information

Inchi key	JJZRURWGJILXRH-UHFFFAOYNA-N
Smiles	O=C(C1=CC2(C)C(C(=O)CCC2C1)C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0029669
KNApSAcK ID
FooDB ID	FDB000852
DrugBank ID
ChEBI ID
Pubchem Compound ID	85167039
PlantCyc ID
UNPD ID	UNPD32329
Coconut ID	CNP0400535
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	206.284
Computed dipole moment(dipole)	4.741
Total solvent accessible surface area (SASA)	438.202
Hydrophobic component of SASA (FOSA)	325.366
Hydrophilic component of SASA (FISA)	96.824
Pie component of the SASA (PISA)	16.012
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	750.964
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0299292
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.911808
Predicted polarizability in cubic angstroms (QPpolrz)	23.41
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.219
Predicted octanol/gas partition coefficient (QPlogPoct)	9.672
Predicted water/gas partition coefficient (QPlogPw)	5.261
Predicted octanol/water partition coefficient (QPlogPo/w)	1.595
Predicted aqueous solubility (QPlogS)	-2.264
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.749
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.035
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1195.96
Predicted brain/blood partition coefficient (QPlogBB)	-0.273
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	600.277
Predicted skin permeability, log Kp (QPlogKp)	-3.152
PM3 calculated ionization potential (IP(ev))	10.276
PM3 calculated electron affinity (EA(eV))	0.352
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.314
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.37
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)	56.077
Number of nitrogen and oxygen atoms (#NandO)	2
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