Compound ID	CDAMM01981
Common name	Jasminine
IUPAC name	methyl 8-methyl-6-oxo-7,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
Molecular formula	C₁₁H₁₂N₂O₃

Experimental data

Retention time	10.17
Adduct	[M+H]+
Actual mz	221.092
Theoretical mz	221.092
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7404

Identifiers and class information

Inchi key	KSMITTDZTTZFML-MDOHGIEYNA-N
Smiles	O=C(OC)C1=CN=CC2=C1CC(=O)NC2C
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00001980
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:6083
Pubchem Compound ID	3536738
PlantCyc ID
UNPD ID	UNPD161158
Coconut ID	CNP0191500
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	220.227
Computed dipole moment(dipole)	4.858
Total solvent accessible surface area (SASA)	452.388
Hydrophobic component of SASA (FOSA)	210.195
Hydrophilic component of SASA (FISA)	162.73
Pie component of the SASA (PISA)	79.464
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	742.381
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0317839
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0132629
Globularity descriptor (glob)	0.876472
Predicted polarizability in cubic angstroms (QPpolrz)	23.673
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.009
Predicted octanol/gas partition coefficient (QPlogPoct)	12.664
Predicted water/gas partition coefficient (QPlogPw)	12.993
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.154
Predicted aqueous solubility (QPlogS)	-0.896
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.258
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.535
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	122.662
Predicted brain/blood partition coefficient (QPlogBB)	-0.909
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	126.711
Predicted skin permeability, log Kp (QPlogKp)	-4.143
PM3 calculated ionization potential (IP(ev))	9.97
PM3 calculated electron affinity (EA(eV))	0.957
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.805
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.428
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	45.731
Van der Waals surface area (PSA)	89.682
Number of nitrogen and oxygen atoms (#NandO)	5
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