Compound ID	CDAMM02303
Common name	Cilistol u
IUPAC name	14-[1-[1,6-dimethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-8,14-dihydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
Molecular formula	C₃₄H₅₂O₁₁

Experimental data

Retention time	5.23
Adduct	[M+Na]+
Actual mz	659.34
Theoretical mz	659.34
Error	0.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0436

Identifiers and class information

Inchi key	LJRMCCIMYSLSCN-GWTAPBHWNA-N
Smiles	O=C1CC2CC32C(O)CC4C(CCC5(C)C4CCC5(O)C(C)C6OC(OC7OC(CO)C(O)C(O)C7O)C8(OC8(C)C6)C)C13C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00032832
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163042081
PlantCyc ID
UNPD ID	UNPD117442
Coconut ID	CNP0323292
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	636.778
Computed dipole moment(dipole)	4.097
Total solvent accessible surface area (SASA)	832.428
Hydrophobic component of SASA (FOSA)	621.421
Hydrophilic component of SASA (FISA)	211.007
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1760.69
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	18.35
Free energy of solvation of dipole (dip^2/V)	0.0095314
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0539964
Globularity descriptor (glob)	0.847112
Predicted polarizability in cubic angstroms (QPpolrz)	57.246
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.99
Predicted octanol/gas partition coefficient (QPlogPoct)	38.137
Predicted water/gas partition coefficient (QPlogPw)	27.593
Predicted octanol/water partition coefficient (QPlogPo/w)	0.981
Predicted aqueous solubility (QPlogS)	-3.581
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.334
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.006
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	98.837
Predicted brain/blood partition coefficient (QPlogBB)	-2.06
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	40.549
Predicted skin permeability, log Kp (QPlogKp)	-4.352
PM3 calculated ionization potential (IP(ev))	10.265
PM3 calculated electron affinity (EA(eV))	-0.701
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.413
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	29.519
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)	173.87
Number of nitrogen and oxygen atoms (#NandO)	11
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names