Compound ID	CDAMM01280
Common name	Momordicoside G
IUPAC name	2-(hydroxymethyl)-6-[[8-(6-methoxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Molecular formula	C₃₇H₆₀O₈

Experimental data

Retention time	20.47
Adduct	[M+Na]+
Actual mz	655.427
Theoretical mz	655.418
Error	13.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.793

Identifiers and class information

Inchi key	MQGABSJZVJOSCX-OQLLNIDSNA-N
Smiles	OCC1OC(OC2CCC3C4(OCC53CCC6(C)C(CCC6(C)C5C=C4)C(C)CC=CC(OC)(C)C)C2(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0035821
KNApSAcK ID	C00030782
FooDB ID	FDB014583
DrugBank ID
ChEBI ID
Pubchem Compound ID	124222288
PlantCyc ID
UNPD ID	UNPD101724
Coconut ID	CNP0275151
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	12
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.876
Computed dipole moment(dipole)	2.716
Total solvent accessible surface area (SASA)	958.219
Hydrophobic component of SASA (FOSA)	772.905
Hydrophilic component of SASA (FISA)	152.362
Pie component of the SASA (PISA)	32.952
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1931.7
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.7
Free energy of solvation of dipole (dip^2/V)	0.0038186
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0244203
Globularity descriptor (glob)	0.782817
Predicted polarizability in cubic angstroms (QPpolrz)	63.762
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.259
Predicted octanol/gas partition coefficient (QPlogPoct)	33.316
Predicted water/gas partition coefficient (QPlogPw)	18.022
Predicted octanol/water partition coefficient (QPlogPo/w)	5.067
Predicted aqueous solubility (QPlogS)	-7.13
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.307
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.203
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	355.677
Predicted brain/blood partition coefficient (QPlogBB)	-1.817
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	161.843
Predicted skin permeability, log Kp (QPlogKp)	-3.059
PM3 calculated ionization potential (IP(ev))	9.495
PM3 calculated electron affinity (EA(eV))	-1.14
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.906
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.358
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)	113.014
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names