Compound ID	CDAMM00985
Common name	Sileneoside H
IUPAC name	12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Molecular formula	C₃₅H₅₆O₁₄

Experimental data

Retention time	0.3
Adduct	[M+NH4]+
Actual mz	718.408
Theoretical mz	718.401
Error	10.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4772

Identifiers and class information

Inchi key	NFANXDIFZWNPKW-DFWYUXRYNA-N
Smiles	O=C1OC(C)C(COC2OC(C)C(O)C(OC)C2OC)C3OC3C=CC(=O)C(O)(C)CC(C)C(OC4OC(C)CC(OC)C4O)C(C=C1)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00046927
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14976
PlantCyc ID
UNPD ID	UNPD170255
Coconut ID	CNP0178704
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	23
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	700.819
Computed dipole moment(dipole)	8.058
Total solvent accessible surface area (SASA)	978.714
Hydrophobic component of SASA (FOSA)	836.832
Hydrophilic component of SASA (FISA)	123.932
Pie component of the SASA (PISA)	17.951
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2030.29
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	22.05
Free energy of solvation of dipole (dip^2/V)	0.0319777
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0390223
Globularity descriptor (glob)	0.792284
Predicted polarizability in cubic angstroms (QPpolrz)	60.501
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.437
Predicted octanol/gas partition coefficient (QPlogPoct)	36.27
Predicted water/gas partition coefficient (QPlogPw)	24.079
Predicted octanol/water partition coefficient (QPlogPo/w)	1.797
Predicted aqueous solubility (QPlogS)	-2.17
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.39
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.979
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	661.689
Predicted brain/blood partition coefficient (QPlogBB)	-2.139
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	316.59
Predicted skin permeability, log Kp (QPlogKp)	-1.532
PM3 calculated ionization potential (IP(ev))	10.257
PM3 calculated electron affinity (EA(eV))	0.315
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.225
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	62.035
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)	165.236
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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