Compound ID	CDAMM01259
Common name	Ginsenoside Rh8
IUPAC name	3,6-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Molecular formula	C₃₆H₆₀O₉

Experimental data

Retention time	0.42
Adduct	[M+H]+
Actual mz	637.433
Theoretical mz	637.431
Error	2.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7934

Identifiers and class information

Inchi key	VGJOYFZLAIERID-UHFFFAOYNA-N
Smiles	O=C1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4(C)CCC(C14)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039943
KNApSAcK ID	C00032994
FooDB ID	FDB019605
DrugBank ID
ChEBI ID
Pubchem Compound ID	85245726
PlantCyc ID
UNPD ID	UNPD10805
Coconut ID	CNP0247692
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	636.865
Computed dipole moment(dipole)	4.854
Total solvent accessible surface area (SASA)	888.259
Hydrophobic component of SASA (FOSA)	689.871
Hydrophilic component of SASA (FISA)	187.319
Pie component of the SASA (PISA)	11.068
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1836.21
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	14.65
Free energy of solvation of dipole (dip^2/V)	0.0128334
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0403993
Globularity descriptor (glob)	0.816409
Predicted polarizability in cubic angstroms (QPpolrz)	59.09
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.703
Predicted octanol/gas partition coefficient (QPlogPoct)	36.549
Predicted water/gas partition coefficient (QPlogPw)	23.556
Predicted octanol/water partition coefficient (QPlogPo/w)	2.849
Predicted aqueous solubility (QPlogS)	-4.891
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.967
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.555
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	165.788
Predicted brain/blood partition coefficient (QPlogBB)	-2.094
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	70.922
Predicted skin permeability, log Kp (QPlogKp)	-3.685
PM3 calculated ionization potential (IP(ev))	9.57
PM3 calculated electron affinity (EA(eV))	-0.972
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	0.121
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.437
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)	146.677
Number of nitrogen and oxygen atoms (#NandO)	9
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
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