Compound ID	CDAMM02884
Common name	Scillirosidin 3-O-alpha-L-rhamnopyranoside
IUPAC name	[8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
Molecular formula	C₃₂H₄₄O₁₁

Experimental data

Retention time	23.94
Adduct	[M+H]+
Actual mz	605.295
Theoretical mz	605.295
Error	0.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2486

Identifiers and class information

Inchi key	HQMHIGHRTZGDOY-KUKNVMJONA-N
Smiles	O=C1OC=C(C=C1)C2CCC3(O)C4(O)CC(OC(=O)C)C5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00033378
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162971874
PlantCyc ID
UNPD ID	UNPD146085
Coconut ID	CNP0243516
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)	8
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	604.693
Computed dipole moment(dipole)	8.055
Total solvent accessible surface area (SASA)	838.78
Hydrophobic component of SASA (FOSA)	487.973
Hydrophilic component of SASA (FISA)	254.628
Pie component of the SASA (PISA)	96.179
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1693.08
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.5
Free energy of solvation of dipole (dip^2/V)	0.0383247
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0386549
Globularity descriptor (glob)	0.819035
Predicted polarizability in cubic angstroms (QPpolrz)	57.385
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.346
Predicted octanol/gas partition coefficient (QPlogPoct)	35.343
Predicted water/gas partition coefficient (QPlogPw)	23.965
Predicted octanol/water partition coefficient (QPlogPo/w)	1.845
Predicted aqueous solubility (QPlogS)	-5.073
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.917
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.919
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	38.13
Predicted brain/blood partition coefficient (QPlogBB)	-2.449
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	14.483
Predicted skin permeability, log Kp (QPlogKp)	-5.105
PM3 calculated ionization potential (IP(ev))	9.485
PM3 calculated electron affinity (EA(eV))	0.539
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.067
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	40.132
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)	175.675
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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