Compound ID	CDAMM02461
Common name	Hyponine E
IUPAC name	[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] pyridine-3-carboxylate
Molecular formula	C₄₅H₄₈N₂O₁₉

Experimental data

Retention time	15.26
Adduct	[M+K]+
Actual mz	959.248
Theoretical mz	959.248
Error	0.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1177

Identifiers and class information

Class
Inchi key	JUGPABHNGYJSNS-UHFFFAOYNA-N
Smiles	O=C1OCC2(OC34C(OC(=O)C5=COC=C5)C2C(OC(=O)C=6C=NC=CC6)C(OC(=O)C)C4(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C(C)C(C7=NC=CC=C17)C)C3(O)C)C
Superclass	Alkaloids and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00039396
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78190046
PlantCyc ID
UNPD ID	UNPD188885
Coconut ID	CNP0137874
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	10
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	920.876
Computed dipole moment(dipole)	9.736
Total solvent accessible surface area (SASA)	1006.01
Hydrophobic component of SASA (FOSA)	449.53
Hydrophilic component of SASA (FISA)	215.757
Pie component of the SASA (PISA)	340.72
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2316.45
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	20.5
Free energy of solvation of dipole (dip^2/V)	0.0409164
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0203776
Globularity descriptor (glob)	0.841613
Predicted polarizability in cubic angstroms (QPpolrz)	83.383
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.589
Predicted octanol/gas partition coefficient (QPlogPoct)	42.556
Predicted water/gas partition coefficient (QPlogPw)	25.376
Predicted octanol/water partition coefficient (QPlogPo/w)	3.934
Predicted aqueous solubility (QPlogS)	-4.555
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.292
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.72
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	89.101
Predicted brain/blood partition coefficient (QPlogBB)	-2.07
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	36.249
Predicted skin permeability, log Kp (QPlogKp)	-3.336
PM3 calculated ionization potential (IP(ev))	9.957
PM3 calculated electron affinity (EA(eV))	0.923
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.134
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.961
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)	293.243
Number of nitrogen and oxygen atoms (#NandO)	21
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