Compound ID	CDAMM00429
Common name	Momordicoside I
IUPAC name	2-(hydroxymethyl)-6-[[8-(6-hydroxy-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	C₃₆H₅₈O₈

Experimental data

Retention time	12.74
Adduct	[M+H]+
Actual mz	619.425
Theoretical mz	619.42
Error	7.3
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.4035

Identifiers and class information

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

Plant source

Bacopa monnieri (L.) Pennell

External sources

HMDB ID	HMDB0035424
KNApSAcK ID	C00030783
FooDB ID	FDB014102
DrugBank ID
ChEBI ID
Pubchem Compound ID	78157239
PlantCyc ID
UNPD ID	UNPD151267
Coconut ID	CNP0245096
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	618.849
Computed dipole moment(dipole)	3.851
Total solvent accessible surface area (SASA)	931.249
Hydrophobic component of SASA (FOSA)	707.119
Hydrophilic component of SASA (FISA)	193.589
Pie component of the SASA (PISA)	30.541
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1880.86
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	11.7
Free energy of solvation of dipole (dip^2/V)	0.007884
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0280935
Globularity descriptor (glob)	0.791292
Predicted polarizability in cubic angstroms (QPpolrz)	61.704
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.245
Predicted octanol/gas partition coefficient (QPlogPoct)	34.33
Predicted water/gas partition coefficient (QPlogPw)	19.685
Predicted octanol/water partition coefficient (QPlogPo/w)	4.311
Predicted aqueous solubility (QPlogS)	-6.585
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.933
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.055
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	144.576
Predicted brain/blood partition coefficient (QPlogBB)	-2.221
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	61.166
Predicted skin permeability, log Kp (QPlogKp)	-3.828
PM3 calculated ionization potential (IP(ev))	9.531
PM3 calculated electron affinity (EA(eV))	-0.86
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.733
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.888
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)	127
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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