Compound ID	CDAMM02298
Common name	Cilistol p
IUPAC name	14-[1-[4,5-dihydroxy-4,5-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-8,14-dihydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
Molecular formula	C₃₄H₅₄O₁₂

Experimental data

Retention time	4.91
Adduct	[M+K]+
Actual mz	693.325
Theoretical mz	693.325
Error	0.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6658

Identifiers and class information

Inchi key	TVYDUTRHCCOMJI-PLHHTMDZNA-N
Smiles	O=C1CC2CC32C(O)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 racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00032828
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162948413
PlantCyc ID
UNPD ID	UNPD175027
Coconut ID	CNP0219023
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	654.793
Computed dipole moment(dipole)	8.461
Total solvent accessible surface area (SASA)	854.084
Hydrophobic component of SASA (FOSA)	565.624
Hydrophilic component of SASA (FISA)	288.46
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1802.12
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	17.85
Free energy of solvation of dipole (dip^2/V)	0.0397211
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.059113
Globularity descriptor (glob)	0.838532
Predicted polarizability in cubic angstroms (QPpolrz)	57.619
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.368
Predicted octanol/gas partition coefficient (QPlogPoct)	41.619
Predicted water/gas partition coefficient (QPlogPw)	30.168
Predicted octanol/water partition coefficient (QPlogPo/w)	0.586
Predicted aqueous solubility (QPlogS)	-3.636
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.816
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.145
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	18.215
Predicted brain/blood partition coefficient (QPlogBB)	-2.955
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.518
Predicted skin permeability, log Kp (QPlogKp)	-5.588
PM3 calculated ionization potential (IP(ev))	10.372
PM3 calculated electron affinity (EA(eV))	-0.587
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.392
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	14.059
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)	200.325
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)	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