Compound ID	CDAMM02308
Common name	Euoverrine A
IUPAC name	[17,18,21-triacetyloxy-19-(acetyloxymethyl)-20-benzoyloxy-22,23-dihydroxy-4,5,15,22-tetramethyl-3,12-dioxo-2,13-dioxa-7-azatetracyclo[14.5.3.06,11.019,23]tetracosa-6(11),7,9-trien-24-yl] benzoate
Molecular formula	C₄₈H₅₃NO₁₈

Experimental data

Retention time	0.53
Adduct	[M+H]+
Actual mz	932.333
Theoretical mz	932.333
Error	0.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4715

Identifiers and class information

Inchi key	CNEGYLDTSPSHMG-UHFFFAOYNA-N
Smiles	O=C1OCC(C)C2C(OC(=O)C)C(OC(=O)C)C3(COC(=O)C)C(OC(=O)C=4C=CC=CC4)C(OC(=O)C)C(OC(=O)C(C)C(C5=NC=CC=C15)C)C(O)(C)C3(O)C2OC(=O)C=6C=CC=CC6
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00037128
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163103688
PlantCyc ID
UNPD ID
Coconut ID	CNP0424032
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	8
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	931.943
Computed dipole moment(dipole)	6.188
Total solvent accessible surface area (SASA)	985.392
Hydrophobic component of SASA (FOSA)	438.908
Hydrophilic component of SASA (FISA)	184.567
Pie component of the SASA (PISA)	361.917
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2357.45
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	18.5
Free energy of solvation of dipole (dip^2/V)	0.0162438
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0265508
Globularity descriptor (glob)	0.86933
Predicted polarizability in cubic angstroms (QPpolrz)	84.584
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.778
Predicted octanol/gas partition coefficient (QPlogPoct)	43.05
Predicted water/gas partition coefficient (QPlogPw)	24.533
Predicted octanol/water partition coefficient (QPlogPo/w)	5.39
Predicted aqueous solubility (QPlogS)	-5.264
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.332
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.372
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	176.055
Predicted brain/blood partition coefficient (QPlogBB)	-1.728
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	75.681
Predicted skin permeability, log Kp (QPlogKp)	-2.59
PM3 calculated ionization potential (IP(ev))	9.922
PM3 calculated electron affinity (EA(eV))	1.005
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.828
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.823
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)	258.167
Number of nitrogen and oxygen atoms (#NandO)	19
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
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