Compound ID	CDAMM02495
Common name	(-)-Methyl asperageigerate
IUPAC name	methyl 2-(4,6b-dimethyl-1a,2,3,3a,4,5-hexahydro-1H-cyclopropa[e]inden-2-yl)prop-2-enoate
Molecular formula	C₁₆H₂₂O₂

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	247.169
Theoretical mz	247.169
Error	1.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0108

Identifiers and class information

Inchi key	JJZQEGRFUHHHTH-XILGGSASNA-N
Smiles	O=C(OC)C(=C)C1CC2C(=CCC2C)C3(C)CC13
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00021274
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162881340
PlantCyc ID
UNPD ID	UNPD182380
Coconut ID	CNP0147176
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	246.349
Computed dipole moment(dipole)	2.959
Total solvent accessible surface area (SASA)	531.994
Hydrophobic component of SASA (FOSA)	430.367
Hydrophilic component of SASA (FISA)	48.102
Pie component of the SASA (PISA)	53.525
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	918.451
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0095335
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.858938
Predicted polarizability in cubic angstroms (QPpolrz)	29.829
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.461
Predicted octanol/gas partition coefficient (QPlogPoct)	10.241
Predicted water/gas partition coefficient (QPlogPw)	3.22
Predicted octanol/water partition coefficient (QPlogPo/w)	4.043
Predicted aqueous solubility (QPlogS)	-4.926
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.278
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.07
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3465.35
Predicted brain/blood partition coefficient (QPlogBB)	0.008
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1895.63
Predicted skin permeability, log Kp (QPlogKp)	-2.025
PM3 calculated ionization potential (IP(ev))	9.376
PM3 calculated electron affinity (EA(eV))	0.1
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.664
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)	34.589
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