Compound ID	CDAMM02564
Common name	Tabersonine
IUPAC name	methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Molecular formula	C₂₁H₂₄N₂O₂

Experimental data

Retention time	12.86
Adduct	[M+H]+
Actual mz	337.187
Theoretical mz	337.191
Error	12.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7773

Identifiers and class information

Inchi key	FNGGIPWAZSFKCN-SYDPFBBJNA-N
Smiles	O=C(OC)C1=C2NC=3C=CC=CC3C24CCN5CC=CC(C1)(CC)C54
Superclass	Alkaloids and derivatives
Class	Plumeran-type alkaloids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00001773
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:16776
Pubchem Compound ID	495253
PlantCyc ID	TABERSONINE
UNPD ID	UNPD183791
Coconut ID	CNP0391223
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)	336.433
Computed dipole moment(dipole)	2.213
Total solvent accessible surface area (SASA)	590.188
Hydrophobic component of SASA (FOSA)	331.09
Hydrophilic component of SASA (FISA)	60.113
Pie component of the SASA (PISA)	198.984
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1070.25
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0045748
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.857364
Predicted polarizability in cubic angstroms (QPpolrz)	37.294
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.018
Predicted octanol/gas partition coefficient (QPlogPoct)	13.661
Predicted water/gas partition coefficient (QPlogPw)	5.416
Predicted octanol/water partition coefficient (QPlogPo/w)	4.106
Predicted aqueous solubility (QPlogS)	-4.285
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.463
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.515
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	664.891
Predicted brain/blood partition coefficient (QPlogBB)	0.296
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	352.082
Predicted skin permeability, log Kp (QPlogKp)	-3.797
PM3 calculated ionization potential (IP(ev))	8.234
PM3 calculated electron affinity (EA(eV))	0.35
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.838
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)	52.219
Number of nitrogen and oxygen atoms (#NandO)	4
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
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names