Compound ID	CDAMM01697
Common name	Momordicoside K
IUPAC name	3-hydroxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Molecular formula	C₃₇H₆₀O₉

Experimental data

Retention time	10.03
Adduct	[M+K]+
Actual mz	687.395
Theoretical mz	687.387
Error	11.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1279

Identifiers and class information

Inchi key	HPSVQEWDZSDXRG-NTEUORMPNA-N
Smiles	O=CC12CCC3(C)C(CCC3(C)C2C(OC4OC(CO)C(O)C(O)C4O)C=C5C1CCC(O)C5(C)C)C(C)CC=CC(OC)(C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0036430
KNApSAcK ID	C00030786
FooDB ID	FDB015317
DrugBank ID
ChEBI ID
Pubchem Compound ID	76512703
PlantCyc ID
UNPD ID	UNPD132296
Coconut ID	CNP0252045
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	648.876
Computed dipole moment(dipole)	7.907
Total solvent accessible surface area (SASA)	972.801
Hydrophobic component of SASA (FOSA)	736.622
Hydrophilic component of SASA (FISA)	232.804
Pie component of the SASA (PISA)	3.376
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1980.59
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.65
Free energy of solvation of dipole (dip^2/V)	0.031563
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0336743
Globularity descriptor (glob)	0.784039
Predicted polarizability in cubic angstroms (QPpolrz)	64.152
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.24
Predicted octanol/gas partition coefficient (QPlogPoct)	37.196
Predicted water/gas partition coefficient (QPlogPw)	22.332
Predicted octanol/water partition coefficient (QPlogPo/w)	3.469
Predicted aqueous solubility (QPlogS)	-6.06
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.349
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.043
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	61.408
Predicted brain/blood partition coefficient (QPlogBB)	-2.805
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.242
Predicted skin permeability, log Kp (QPlogKp)	-4.454
PM3 calculated ionization potential (IP(ev))	9.703
PM3 calculated electron affinity (EA(eV))	-0.614
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.391
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.304
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)	150.373
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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