Compound ID	CDAMM00651
Common name	14-Deacetyl-14-isobutyrylajadine
IUPAC name	[11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Molecular formula	C₃₇H₅₂N₂O₁₀

Experimental data

Retention time	13.29
Adduct	[M+H]+
Actual mz	685.366
Theoretical mz	685.369
Error	4.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1755

Identifiers and class information

Inchi key	HSMSTEOBVIMRFO-LRPOKMSVNA-N
Smiles	O=C(OCC12CN(CC)C3C4(O)C(OC)C1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5C6OC(=O)C(C)C)C=7C=CC=CC7NC(=O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

External sources

HMDB ID
KNApSAcK ID	C00043157
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73817319
PlantCyc ID
UNPD ID	UNPD88979
Coconut ID	CNP0326069
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	684.825
Computed dipole moment(dipole)	7.234
Total solvent accessible surface area (SASA)	937.043
Hydrophobic component of SASA (FOSA)	654.748
Hydrophilic component of SASA (FISA)	159.852
Pie component of the SASA (PISA)	122.443
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1937.36
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	14.1
Free energy of solvation of dipole (dip^2/V)	0.0270125
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0212801
Globularity descriptor (glob)	0.802069
Predicted polarizability in cubic angstroms (QPpolrz)	64.843
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.337
Predicted octanol/gas partition coefficient (QPlogPoct)	32.699
Predicted water/gas partition coefficient (QPlogPw)	18.065
Predicted octanol/water partition coefficient (QPlogPo/w)	3.922
Predicted aqueous solubility (QPlogS)	-4.742
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.663
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.045
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	75.322
Predicted brain/blood partition coefficient (QPlogBB)	-1.418
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	33.444
Predicted skin permeability, log Kp (QPlogKp)	-4.945
PM3 calculated ionization potential (IP(ev))	8.596
PM3 calculated electron affinity (EA(eV))	0.65
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.514
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.586
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)	150.304
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P36544	CHRNA7	Neuronal acetylcholine receptor protein alpha-7 subunit	T34429	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T34429	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P36544	CHRNA7
T34429	DI0370	Schizophrenia	[ICD-11: 6A20]	P36544	CHRNA7