Compound ID	CDAMM02829
Common name	Cussoracoside F
IUPAC name	2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methoxy]oxane-3,4,5-triol
Molecular formula	C₃₁H₅₀O₁₁

Experimental data

Retention time	14.05
Adduct	[M+H]+
Actual mz	599.336
Theoretical mz	599.342
Error	9.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.657

Identifiers and class information

Inchi key	VYFWQMKVBRGECE-BBBGBDLHNA-N
Smiles	OCC1(O)COC(OCC2OC(OCC3(C)C(O)CCC4(C)C5CCC6C(=C)CC5(CCC34)C6)C(O)C(O)C2O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00032871
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85380674
PlantCyc ID
UNPD ID	UNPD116650
Coconut ID	CNP0217854
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)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	598.729
Computed dipole moment(dipole)	2.792
Total solvent accessible surface area (SASA)	847.498
Hydrophobic component of SASA (FOSA)	572.374
Hydrophilic component of SASA (FISA)	244.089
Pie component of the SASA (PISA)	31.036
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1705.41
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.75
Free energy of solvation of dipole (dip^2/V)	0.0045722
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0554126
Globularity descriptor (glob)	0.814539
Predicted polarizability in cubic angstroms (QPpolrz)	53.403
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.398
Predicted octanol/gas partition coefficient (QPlogPoct)	37.774
Predicted water/gas partition coefficient (QPlogPw)	28.278
Predicted octanol/water partition coefficient (QPlogPo/w)	0.483
Predicted aqueous solubility (QPlogS)	-3.432
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.101
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.681
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	47.996
Predicted brain/blood partition coefficient (QPlogBB)	-2.733
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.573
Predicted skin permeability, log Kp (QPlogKp)	-4.565
PM3 calculated ionization potential (IP(ev))	9.729
PM3 calculated electron affinity (EA(eV))	-1.202
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.664
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	20.987
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)	170.721
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names