Compound ID	CDAMM02496
Common name	3-Tigloyloxynortropane
IUPAC name	8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate
Molecular formula	C₁₂H₁₉NO₂

Experimental data

Retention time	9.2
Adduct	[M+Na]+
Actual mz	232.132
Theoretical mz	232.131
Error	2.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5757

Identifiers and class information

Inchi key	KLFGVBUPYUSQKV-FGUDHKIENA-N
Smiles	O=C(OC1CC2NC(CC2)C1)C(=CC)C
Superclass	Alkaloids and derivatives
Class	Tropane alkaloids

Plant source

Asparagus gonoclados Baker

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00025559
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162884813
PlantCyc ID
UNPD ID	UNPD167389
Coconut ID	CNP0151094
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	209.288
Computed dipole moment(dipole)	3.859
Total solvent accessible surface area (SASA)	518.877
Hydrophobic component of SASA (FOSA)	439.227
Hydrophilic component of SASA (FISA)	63.28
Pie component of the SASA (PISA)	16.37
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	831.707
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0179043
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0067453
Globularity descriptor (glob)	0.824292
Predicted polarizability in cubic angstroms (QPpolrz)	26.003
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.505
Predicted octanol/gas partition coefficient (QPlogPoct)	11.173
Predicted water/gas partition coefficient (QPlogPw)	5.981
Predicted octanol/water partition coefficient (QPlogPo/w)	2.07
Predicted aqueous solubility (QPlogS)	-2.945
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.076
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.179
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	620.467
Predicted brain/blood partition coefficient (QPlogBB)	0.221
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	326.725
Predicted skin permeability, log Kp (QPlogKp)	-4.499
PM3 calculated ionization potential (IP(ev))	9.434
PM3 calculated electron affinity (EA(eV))	0.16
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.119
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.051
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)	49.164
Number of nitrogen and oxygen atoms (#NandO)	3
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