Compound ID	CDAMM02133
Common name	Falaconitine
IUPAC name	[11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate
Molecular formula	C₃₄H₄₇NO₁₀

Experimental data

Retention time	5.35
Adduct	[M+H]+
Actual mz	630.328
Theoretical mz	630.327
Error	0.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5665

Identifiers and class information

Inchi key	AWCSAXLOUNZFKK-MRNZPOOMNA-N
Smiles	O=C(OC1C2C3=CC(OC)C1(O)CC2C45C(OC)CC(O)C6(COC)CN(CC)C5C3C(OC)C64)C7=CC=C(OC)C(OC)=C7
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00001639
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:4970
Pubchem Compound ID	431678
PlantCyc ID
UNPD ID	UNPD91916
Coconut ID	CNP0224918
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	12
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	629.746
Computed dipole moment(dipole)	2.829
Total solvent accessible surface area (SASA)	901.274
Hydrophobic component of SASA (FOSA)	702.121
Hydrophilic component of SASA (FISA)	106.056
Pie component of the SASA (PISA)	93.097
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1817.01
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	14.75
Free energy of solvation of dipole (dip^2/V)	0.0044061
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0231446
Globularity descriptor (glob)	0.798998
Predicted polarizability in cubic angstroms (QPpolrz)	59.746
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.781
Predicted octanol/gas partition coefficient (QPlogPoct)	30.559
Predicted water/gas partition coefficient (QPlogPw)	18.053
Predicted octanol/water partition coefficient (QPlogPo/w)	3.241
Predicted aqueous solubility (QPlogS)	-3.91
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.42
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.955
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	243.82
Predicted brain/blood partition coefficient (QPlogBB)	-0.869
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	119.049
Predicted skin permeability, log Kp (QPlogKp)	-4.057
PM3 calculated ionization potential (IP(ev))	8.924
PM3 calculated electron affinity (EA(eV))	0.42
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.072
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	62.729
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)	114.429
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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