Compound ID	CDAMM00653
Common name	Avadharidine
IUPAC name	(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-amino-4-oxobutanoyl)amino]benzoate
Molecular formula	C₃₆H₅₁N₃O₁₀

Experimental data

Retention time	13.79
Adduct	[M+H]+
Actual mz	686.37
Theoretical mz	686.364
Error	7.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3131

Identifiers and class information

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

Plant source

Piper longum L.

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00001617
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2934
Pubchem Compound ID	4481627
PlantCyc ID
UNPD ID	UNPD134001
Coconut ID	CNP0179129
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	685.813
Computed dipole moment(dipole)	6.596
Total solvent accessible surface area (SASA)	918.024
Hydrophobic component of SASA (FOSA)	587.015
Hydrophilic component of SASA (FISA)	208.846
Pie component of the SASA (PISA)	122.163
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1894.5
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	16.3
Free energy of solvation of dipole (dip^2/V)	0.0229676
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.035511
Globularity descriptor (glob)	0.806568
Predicted polarizability in cubic angstroms (QPpolrz)	61.841
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.742
Predicted octanol/gas partition coefficient (QPlogPoct)	35.866
Predicted water/gas partition coefficient (QPlogPw)	25.137
Predicted octanol/water partition coefficient (QPlogPo/w)	1.637
Predicted aqueous solubility (QPlogS)	-2.57
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.062
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.596
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.242
Predicted brain/blood partition coefficient (QPlogBB)	-2.022
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.523
Predicted skin permeability, log Kp (QPlogKp)	-5.657
PM3 calculated ionization potential (IP(ev))	8.465
PM3 calculated electron affinity (EA(eV))	0.459
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.357
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	31.79
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	28.801
Van der Waals surface area (PSA)	173.885
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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