Compound ID	CDAMM02302
Common name	Semperviramidine
IUPAC name	[6-benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
Molecular formula	C₃₅H₅₂N₂O₄

Experimental data

Retention time	9.05
Adduct	[M+H]+
Actual mz	565.399
Theoretical mz	565.4
Error	2.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2935

Identifiers and class information

Inchi key	PZUXCVGZGCVETM-NWJRNKATNA-N
Smiles	O=C(OC1CC2(C)C3CCC4C(C)(CO)C(NC(=O)C=5C=CC=CC5)CCC64CC36CCC2(C)C1C(N(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00025531
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163025062
PlantCyc ID
UNPD ID	UNPD190315
Coconut ID	CNP0302479
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	564.807
Computed dipole moment(dipole)	4.821
Total solvent accessible surface area (SASA)	852.207
Hydrophobic component of SASA (FOSA)	567.653
Hydrophilic component of SASA (FISA)	94.604
Pie component of the SASA (PISA)	189.95
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1727.98
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.2
Free energy of solvation of dipole (dip^2/V)	0.013451
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0136077
Globularity descriptor (glob)	0.817172
Predicted polarizability in cubic angstroms (QPpolrz)	60.319
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.501
Predicted octanol/gas partition coefficient (QPlogPoct)	27.667
Predicted water/gas partition coefficient (QPlogPw)	13.168
Predicted octanol/water partition coefficient (QPlogPo/w)	5.62
Predicted aqueous solubility (QPlogS)	-6.271
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.4
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.122
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	313.09
Predicted brain/blood partition coefficient (QPlogBB)	-0.404
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	155.994
Predicted skin permeability, log Kp (QPlogKp)	-3.984
PM3 calculated ionization potential (IP(ev))	8.96
PM3 calculated electron affinity (EA(eV))	0.218
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.364
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.6
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)	85.787
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1