Compound ID	CDAMM00637
Common name	Momordicilin
IUPAC name	4-(2-hydroxyhex-3-en-2-yloxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
Molecular formula	C₃₆H₆₀O₃

Experimental data

Retention time	14.65
Adduct	[M+H]+
Actual mz	541.464
Theoretical mz	541.461
Error	4.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2689

Identifiers and class information

Inchi key	UQBFECUQCTWGFC-GZTJUZNONA-N
Smiles	O=C1CCC2(C)C(CCC3(C)C2CCC4C5C(C)C(C)CCC5(C)CCC43C)C1(C)COC(O)(C=CCC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0030896
KNApSAcK ID
FooDB ID	FDB002860
DrugBank ID
ChEBI ID
Pubchem Compound ID	162981085
PlantCyc ID
UNPD ID	UNPD189749
Coconut ID	CNP0253193
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	540.868
Computed dipole moment(dipole)	2.183
Total solvent accessible surface area (SASA)	857.826
Hydrophobic component of SASA (FOSA)	795.578
Hydrophilic component of SASA (FISA)	54.918
Pie component of the SASA (PISA)	7.33
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1748.52
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0027244
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0040801
Globularity descriptor (glob)	0.818237
Predicted polarizability in cubic angstroms (QPpolrz)	60.039
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.871
Predicted octanol/gas partition coefficient (QPlogPoct)	22.987
Predicted water/gas partition coefficient (QPlogPw)	5.796
Predicted octanol/water partition coefficient (QPlogPo/w)	8.508
Predicted aqueous solubility (QPlogS)	-9.67
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.847
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.508
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2986.14
Predicted brain/blood partition coefficient (QPlogBB)	-0.345
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1613.94
Predicted skin permeability, log Kp (QPlogKp)	-1.93
PM3 calculated ionization potential (IP(ev))	10.06
PM3 calculated electron affinity (EA(eV))	-0.862
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	2.495
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	49.33
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1