Compound ID	CDAMM02869
Common name	Lyciumoside IX
IUPAC name	3-oxo-3-[[3,4,5-trihydroxy-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Molecular formula	C₃₅H₅₆O₁₅

Experimental data

Retention time	5.07
Adduct	[M+H]+
Actual mz	717.365
Theoretical mz	717.369
Error	6.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9073

Identifiers and class information

Inchi key	YBNJPPHBFMDKTB-AFAFYZGONA-N
Smiles	O=C(O)CC(=O)OCC1OC(OC(C=C)(C)CCC=C(C)CCC=C(C)CCC=C(C)COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033502
KNApSAcK ID
FooDB ID	FDB011554
DrugBank ID
ChEBI ID
Pubchem Compound ID	162913161
PlantCyc ID
UNPD ID
Coconut ID	CNP0182201
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	27
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	716.818
Computed dipole moment(dipole)	2.094
Total solvent accessible surface area (SASA)	1167.07
Hydrophobic component of SASA (FOSA)	713.771
Hydrophilic component of SASA (FISA)	398.28
Pie component of the SASA (PISA)	55.019
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2232.36
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	20.75
Free energy of solvation of dipole (dip^2/V)	0.0019639
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0470403
Globularity descriptor (glob)	0.7078
Predicted polarizability in cubic angstroms (QPpolrz)	66.374
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.63
Predicted octanol/gas partition coefficient (QPlogPoct)	43.818
Predicted water/gas partition coefficient (QPlogPw)	30.346
Predicted octanol/water partition coefficient (QPlogPo/w)	1.565
Predicted aqueous solubility (QPlogS)	-4.964
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.18
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.715
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.419
Predicted brain/blood partition coefficient (QPlogBB)	-6.364
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.141
Predicted skin permeability, log Kp (QPlogKp)	-6.074
PM3 calculated ionization potential (IP(ev))	9.509
PM3 calculated electron affinity (EA(eV))	0.136
Number of likely metabolic reactions (#metab)	17
Prediction of binding to human serum albumin (QPlogKhsa)	-1.013
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	261.584
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2