Compound ID	CDAMM00201
Common name	N-(2-methoxyethyl)-N-[(octahydro-1H-quinolizin-1-yl)methyl]-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
IUPAC name	N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
Molecular formula	C₂₉H₄₂N₄O₃

Experimental data

Retention time	41.46
Adduct	[M+H]+
Actual mz	495.334
Theoretical mz	495.333
Error	1.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0924

Identifiers and class information

Inchi key	IBSOJQNKWXUIHS-UHFFFAOYSA-N
Smiles	COCCN(CC1CCCN2C1CCCC2)C(=O)C3CCC(CC3)CN4C=NC5=CC=CC=C5C4=O
Superclass	Organoheterocyclic compounds
Class	Quinolizines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162924342
PlantCyc ID
UNPD ID
Coconut ID	CNP0193990
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)	1
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	494.676
Computed dipole moment(dipole)	6.443
Total solvent accessible surface area (SASA)	871.368
Hydrophobic component of SASA (FOSA)	590.143
Hydrophilic component of SASA (FISA)	80.07
Pie component of the SASA (PISA)	201.156
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1636.29
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	10.7
Free energy of solvation of dipole (dip^2/V)	0.0253697
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.770674
Predicted polarizability in cubic angstroms (QPpolrz)	56.115
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.577
Predicted octanol/gas partition coefficient (QPlogPoct)	24.419
Predicted water/gas partition coefficient (QPlogPw)	13.934
Predicted octanol/water partition coefficient (QPlogPo/w)	3.288
Predicted aqueous solubility (QPlogS)	-3.965
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.513
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.554
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	301.739
Predicted brain/blood partition coefficient (QPlogBB)	-0.419
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	219.828
Predicted skin permeability, log Kp (QPlogKp)	-3.581
PM3 calculated ionization potential (IP(ev))	8.929
PM3 calculated electron affinity (EA(eV))	0.529
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.155
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.579
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	19.33
Van der Waals surface area (PSA)	75.391
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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