Compound ID	CDAMM02404
Common name	Nigellicine
IUPAC name	3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a]indazole-11-carboxylic acid
Molecular formula	C₁₃H₁₄N₂O₃

Experimental data

Retention time	11.3
Adduct	[M+H]+
Actual mz	247.108
Theoretical mz	247.107
Error	2.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1212

Identifiers and class information

Inchi key	FEJTUHSIRAJLOJ-UHFFFAOYSA-N
Smiles	O=C([O-])C=1C=2C(O)=CC(=CC2N3[N+]1CCCC3)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrazoles

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0030269
KNApSAcK ID	C00028686
FooDB ID	FDB002099
DrugBank ID
ChEBI ID
Pubchem Compound ID	11402337
PlantCyc ID
UNPD ID	UNPD79297
Coconut ID	CNP0318868
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	246.265
Computed dipole moment(dipole)	10.575
Total solvent accessible surface area (SASA)	472.281
Hydrophobic component of SASA (FOSA)	264.543
Hydrophilic component of SASA (FISA)	140.95
Pie component of the SASA (PISA)	66.789
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	802.549
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.13934
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0084695
Globularity descriptor (glob)	0.884326
Predicted polarizability in cubic angstroms (QPpolrz)	25.96
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.429
Predicted octanol/gas partition coefficient (QPlogPoct)	13.762
Predicted water/gas partition coefficient (QPlogPw)	7.453
Predicted octanol/water partition coefficient (QPlogPo/w)	2.277
Predicted aqueous solubility (QPlogS)	-3.355
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.16
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.915
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	115.577
Predicted brain/blood partition coefficient (QPlogBB)	-0.698
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	61.075
Predicted skin permeability, log Kp (QPlogKp)	-3.786
PM3 calculated ionization potential (IP(ev))	8.223
PM3 calculated electron affinity (EA(eV))	1.205
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.143
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.2
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)	84.726
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