Compound ID	CDAMM01075
Common name	Senaetnine
IUPAC name	2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide
Molecular formula	C₂₀H₂₃NO₇

Experimental data

Retention time	0.42
Adduct	[M+H]+
Actual mz	390.156
Theoretical mz	390.154
Error	4.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7549

Identifiers and class information

Inchi key	NTGIQQBAUYBEBF-ZTSOJENZNA-N
Smiles	O=C1OC(C=C1)C(O)C(=O)NC(CC(C)C)C2OC(=O)C=3C(O)=CC=CC3C2
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00002114
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9105
Pubchem Compound ID	12806480
PlantCyc ID
UNPD ID	UNPD139543
Coconut ID	CNP0168529
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	389.404
Computed dipole moment(dipole)	5.482
Total solvent accessible surface area (SASA)	656.917
Hydrophobic component of SASA (FOSA)	247.636
Hydrophilic component of SASA (FISA)	194.224
Pie component of the SASA (PISA)	215.056
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1196.37
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	9.95
Free energy of solvation of dipole (dip^2/V)	0.0251191
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0214204
Globularity descriptor (glob)	0.829656
Predicted polarizability in cubic angstroms (QPpolrz)	38.642
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.67
Predicted octanol/gas partition coefficient (QPlogPoct)	21.506
Predicted water/gas partition coefficient (QPlogPw)	16.831
Predicted octanol/water partition coefficient (QPlogPo/w)	0.887
Predicted aqueous solubility (QPlogS)	-2.717
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.266
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.94
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	91.712
Predicted brain/blood partition coefficient (QPlogBB)	-1.8
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	60.256
Predicted skin permeability, log Kp (QPlogKp)	-3.573
PM3 calculated ionization potential (IP(ev))	9.483
PM3 calculated electron affinity (EA(eV))	0.553
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.672
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.262
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	24.076
Van der Waals surface area (PSA)	153.216
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
P29466	CASP1	Caspase-1	T98269	SEA
P42574	CASP3	Caspase-3	T57943	SEA
Q9UQ81	MCH5	Caspase-8	T15700	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T98269	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P29466	CASP1
T98269	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P29466	CASP1
T98269	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P29466	CASP1
T98269	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P29466	CASP1
T57943	DI0060	Brain cancer	[ICD-11: 2A00]	P42574	CASP3
T15700	DI0120	Diabetes mellitus	[ICD-11: 5A10]	Q9UQ81	MCH5
T15700	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UQ81	MCH5