Compound ID	CDAMM00156
Common name	N-{5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl}morpholine-4-carboxamide
IUPAC name	N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]morpholine-4-carboxamide
Molecular formula	C₁₇H₃₀N₄O₅

Experimental data

Retention time	28.33
Adduct	[M+H]+
Actual mz	371.229
Theoretical mz	371.229
Error	0.78
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6483

Identifiers and class information

Inchi key	AZDJKZUXCACOJN-UHFFFAOYSA-N
Smiles	CC(=O)N1CCCN(CC1)CC2C(C(CO2)NC(=O)N3CCOCC3)O
Superclass	Organoheterocyclic compounds
Class	Oxazinanes

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163100269
PlantCyc ID
UNPD ID
Coconut ID	CNP0421069
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)	2
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	370.448
Computed dipole moment(dipole)	7.651
Total solvent accessible surface area (SASA)	639.793
Hydrophobic component of SASA (FOSA)	540.7
Hydrophilic component of SASA (FISA)	99.092
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1165.67
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12.1
Free energy of solvation of dipole (dip^2/V)	0.050215
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0267461
Globularity descriptor (glob)	0.837225
Predicted polarizability in cubic angstroms (QPpolrz)	37.928
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.2
Predicted octanol/gas partition coefficient (QPlogPoct)	22.092
Predicted water/gas partition coefficient (QPlogPw)	19.625
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.87
Predicted aqueous solubility (QPlogS)	-0.338
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.464
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.143
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	112.779
Predicted brain/blood partition coefficient (QPlogBB)	-0.222
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	140.315
Predicted skin permeability, log Kp (QPlogKp)	-5.024
PM3 calculated ionization potential (IP(ev))	9.199
PM3 calculated electron affinity (EA(eV))	-0.842
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.257
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.582
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	50.362
Van der Waals surface area (PSA)	108.895
Number of nitrogen and oxygen atoms (#NandO)	9
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
O60760	HPGDS	Hematopoietic prostaglandin D synthase	T19433	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T19433	DI0148	Flatworm infection	[ICD-11: 1F70-1F86]	O60760	HPGDS