Compound ID	CDAMM02493
Common name	Cilistol pm
IUPAC name	14-[1-[4,5-dihydroxy-4,5-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-14-hydroxy-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
Molecular formula	C₃₅H₅₆O₁₂

Experimental data

Retention time	15.02
Adduct	[M+H]+
Actual mz	669.384
Theoretical mz	669.384
Error	0.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1462

Identifiers and class information

Inchi key	QTOQLZOZLCKYND-BZLBIVSWNA-N
Smiles	O=C1CC2CC32C(OC)CC4C(CCC5(C)C4CCC5(O)C(C)C6OC(OC7OC(CO)C(O)C(O)C7O)C(O)(C)C(O)(C)C6)C13C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00032830
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162853305
PlantCyc ID
UNPD ID	UNPD23476
Coconut ID	CNP0115919
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	668.82
Computed dipole moment(dipole)	5.095
Total solvent accessible surface area (SASA)	842.332
Hydrophobic component of SASA (FOSA)	616.189
Hydrophilic component of SASA (FISA)	226.143
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1806.66
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.85
Free energy of solvation of dipole (dip^2/V)	0.0143694
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0560666
Globularity descriptor (glob)	0.851661
Predicted polarizability in cubic angstroms (QPpolrz)	57.801
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.667
Predicted octanol/gas partition coefficient (QPlogPoct)	39.64
Predicted water/gas partition coefficient (QPlogPw)	28.251
Predicted octanol/water partition coefficient (QPlogPo/w)	1.211
Predicted aqueous solubility (QPlogS)	-3.51
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.161
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.932
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	71.021
Predicted brain/blood partition coefficient (QPlogBB)	-2.299
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	28.369
Predicted skin permeability, log Kp (QPlogKp)	-4.439
PM3 calculated ionization potential (IP(ev))	10.263
PM3 calculated electron affinity (EA(eV))	-0.634
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.326
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	28.3
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)	185.412
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
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