Compound ID	CDAMM02407
Common name	Phyllantidine
IUPAC name	8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one
Molecular formula	C₁₃H₁₅NO₃

Experimental data

Retention time	0.43
Adduct	[2M+Na]+
Actual mz	489.199
Theoretical mz	489.199
Error	1.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0574

Identifiers and class information

Inchi key	CTFXYMMZXWWOFY-MLDCOLDMNA-N
Smiles	O=C1OC23C(C=CC(ON4CCCCC42)C3)=C1
Superclass	Organoheterocyclic compounds
Class	Oxazinanes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00039994
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12314210
PlantCyc ID
UNPD ID	UNPD174703
Coconut ID	CNP0157466
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	233.266
Computed dipole moment(dipole)	5.506
Total solvent accessible surface area (SASA)	431.828
Hydrophobic component of SASA (FOSA)	251.585
Hydrophilic component of SASA (FISA)	76.188
Pie component of the SASA (PISA)	104.055
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	739.066
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.041013
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.915467
Predicted polarizability in cubic angstroms (QPpolrz)	24.417
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.606
Predicted octanol/gas partition coefficient (QPlogPoct)	11.444
Predicted water/gas partition coefficient (QPlogPw)	8.091
Predicted octanol/water partition coefficient (QPlogPo/w)	0.165
Predicted aqueous solubility (QPlogS)	0.065
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.544
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.122
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	468.065
Predicted brain/blood partition coefficient (QPlogBB)	0.356
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	240.918
Predicted skin permeability, log Kp (QPlogKp)	-4.62
PM3 calculated ionization potential (IP(ev))	9.533
PM3 calculated electron affinity (EA(eV))	0.983
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.895
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.705
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)	53.304
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names