Compound ID	CDAMM02206
Common name	Broussonetine J
IUPAC name	1-[2-[8-[1-acetyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,2-dihydroxyoctyl]piperidin-1-yl]ethanone
Molecular formula	C₂₂H₄₀N₂O₇

Experimental data

Retention time	6.63
Adduct	[M+H]+
Actual mz	445.291
Theoretical mz	445.291
Error	0.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9114

Identifiers and class information

Inchi key	YIEPZDPKKNJALX-CKPZSVDJNA-N
Smiles	O=C(N1CCCCC1C(O)C(O)CCCCCCC2N(C(=O)C)C(CO)C(O)C2O)C
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00027967
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	53462569
PlantCyc ID
UNPD ID	UNPD104038
Coconut ID	CNP0203184
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Number of rotatable bonds (#rotor)	15
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	444.567
Computed dipole moment(dipole)	7.286
Total solvent accessible surface area (SASA)	764.212
Hydrophobic component of SASA (FOSA)	540.55
Hydrophilic component of SASA (FISA)	223.661
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1443.39
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.5
Free energy of solvation of dipole (dip^2/V)	0.0367782
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0424267
Globularity descriptor (glob)	0.80824
Predicted polarizability in cubic angstroms (QPpolrz)	41.979
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.339
Predicted octanol/gas partition coefficient (QPlogPoct)	29.216
Predicted water/gas partition coefficient (QPlogPw)	25.144
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.766
Predicted aqueous solubility (QPlogS)	-1.212
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.342
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.886
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	29.485
Predicted brain/blood partition coefficient (QPlogBB)	-2.623
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	30.08
Predicted skin permeability, log Kp (QPlogKp)	-4.201
PM3 calculated ionization potential (IP(ev))	9.119
PM3 calculated electron affinity (EA(eV))	-1.451
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.434
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.761
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	50.919
Van der Waals surface area (PSA)	152.562
Number of nitrogen and oxygen atoms (#NandO)	9
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
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1