Compound ID	CDAMM02556
Common name	Isofebrifugine
IUPAC name	3-[(2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl)methyl]quinazolin-4-one
Molecular formula	C₁₆H₁₉N₃O₃

Experimental data

Retention time	4.49
Adduct	[M+NH4]+
Actual mz	319.174
Theoretical mz	319.177
Error	8.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4

Identifiers and class information

Inchi key	YLYLCQRQSRDSQR-LXVQFQBENA-N
Smiles	O=C1C=2C=CC=CC2N=CN1CC3(O)OC4CCCNC4C3
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00002175
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:6008
Pubchem Compound ID	431195
PlantCyc ID
UNPD ID	UNPD191434
Coconut ID	CNP0197766
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	301.344
Computed dipole moment(dipole)	4.322
Total solvent accessible surface area (SASA)	538.393
Hydrophobic component of SASA (FOSA)	231.077
Hydrophilic component of SASA (FISA)	104.72
Pie component of the SASA (PISA)	202.596
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	944.171
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0197869
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0183871
Globularity descriptor (glob)	0.864502
Predicted polarizability in cubic angstroms (QPpolrz)	31.64
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.64
Predicted octanol/gas partition coefficient (QPlogPoct)	17.136
Predicted water/gas partition coefficient (QPlogPw)	12.268
Predicted octanol/water partition coefficient (QPlogPo/w)	1.247
Predicted aqueous solubility (QPlogS)	-2.081
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.257
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.417
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	251.039
Predicted brain/blood partition coefficient (QPlogBB)	-0.153
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	122.863
Predicted skin permeability, log Kp (QPlogKp)	-4.51
PM3 calculated ionization potential (IP(ev))	9.045
PM3 calculated electron affinity (EA(eV))	0.489
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.213
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.199
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)	81.691
Number of nitrogen and oxygen atoms (#NandO)	6
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