Compound ID	CDAMM00815
Common name	Sesbanimide A
IUPAC name	4-[5-hydroxy-6-(2-hydroxy-3-methyl-4-methylideneoxolan-2-yl)-1,3-dioxan-4-yl]piperidine-2,6-dione
Molecular formula	C₁₅H₂₁NO₇

Experimental data

Retention time	0.3
Adduct	[M+H]+
Actual mz	328.135
Theoretical mz	328.139
Error	12.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1264

Identifiers and class information

Inchi key	ULQATHQJWVNXEJ-UHFFFAOYNA-N
Smiles	O=C1NC(=O)CC(C1)C2OCOC(C2O)C3(O)OCC(=C)C3C
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00047351
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163490
PlantCyc ID
UNPD ID	UNPD167062
Coconut ID	CNP0230839
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)	0
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	327.333
Computed dipole moment(dipole)	6.025
Total solvent accessible surface area (SASA)	535.932
Hydrophobic component of SASA (FOSA)	329.568
Hydrophilic component of SASA (FISA)	173.214
Pie component of the SASA (PISA)	33.15
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	965.784
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.6
Free energy of solvation of dipole (dip^2/V)	0.0375825
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0310257
Globularity descriptor (glob)	0.881676
Predicted polarizability in cubic angstroms (QPpolrz)	31.529
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.438
Predicted octanol/gas partition coefficient (QPlogPoct)	20.356
Predicted water/gas partition coefficient (QPlogPw)	15.821
Predicted octanol/water partition coefficient (QPlogPo/w)	0.237
Predicted aqueous solubility (QPlogS)	-2.917
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.571
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.605
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	225.588
Predicted brain/blood partition coefficient (QPlogBB)	-1.043
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	98.937
Predicted skin permeability, log Kp (QPlogKp)	-4.403
PM3 calculated ionization potential (IP(ev))	9.96
PM3 calculated electron affinity (EA(eV))	0.032
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.44
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.455
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)	132.831
Number of nitrogen and oxygen atoms (#NandO)	8
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