Compound ID	CDAMM02492
Common name	Cyclopapilosine D
IUPAC name	[7,12,16-trimethyl-6-(methylamino)-15-[1-(methylamino)ethyl]-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methanol
Molecular formula	C₂₆H₄₆N₂O

Experimental data

Retention time	7.71
Adduct	[M+Na]+
Actual mz	425.351
Theoretical mz	425.35
Error	1.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4997

Identifiers and class information

Inchi key	CZXKGNGEDOGNHC-PUDRVPAMNA-N
Smiles	OCC1(C)C(NC)CCC23CC43CCC5(C)C(CCC5(C)C4CCC12)C(NC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00025490
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162846827
PlantCyc ID
UNPD ID	UNPD137254
Coconut ID	CNP0108144
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	2
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	402.662
Computed dipole moment(dipole)	2.392
Total solvent accessible surface area (SASA)	679.123
Hydrophobic component of SASA (FOSA)	627.949
Hydrophilic component of SASA (FISA)	51.173
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1326.67
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.004314
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.011987
Globularity descriptor (glob)	0.85979
Predicted polarizability in cubic angstroms (QPpolrz)	43.729
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.542
Predicted octanol/gas partition coefficient (QPlogPoct)	20.834
Predicted water/gas partition coefficient (QPlogPw)	9.622
Predicted octanol/water partition coefficient (QPlogPo/w)	3.885
Predicted aqueous solubility (QPlogS)	-3.366
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.959
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.253
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	201.569
Predicted brain/blood partition coefficient (QPlogBB)	0.598
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	107.219
Predicted skin permeability, log Kp (QPlogKp)	-6.108
PM3 calculated ionization potential (IP(ev))	8.824
PM3 calculated electron affinity (EA(eV))	-1.63
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.965
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.939
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)	40.518
Number of nitrogen and oxygen atoms (#NandO)	3
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