Compound ID	CDAMM02817
Common name	Veranisatin C
IUPAC name	methyl 4,5,7,11-tetrahydroxy-2-methyl-2\',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3\'-oxetane]-7-carboxylate
Molecular formula	C₁₆H₂₀O₁₀

Experimental data

Retention time	1.42
Adduct	[M+H]+
Actual mz	373.11
Theoretical mz	373.113
Error	7.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1178

Identifiers and class information

Inchi key	JTVRXANWSWLMEV-UHFFFAOYNA-N
Smiles	O=C1OC2CC3(C1O)C(C)CC(O)C3(O)C4(C(=O)OC4)C2(O)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0031756
KNApSAcK ID	C00047358
FooDB ID	FDB008427
DrugBank ID
ChEBI ID
Pubchem Compound ID	85216671
PlantCyc ID
UNPD ID	UNPD164509
Coconut ID	CNP0282855
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	372.328
Computed dipole moment(dipole)	3.494
Total solvent accessible surface area (SASA)	489.003
Hydrophobic component of SASA (FOSA)	274.514
Hydrophilic component of SASA (FISA)	214.489
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	945.398
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	11.9
Free energy of solvation of dipole (dip^2/V)	0.0129129
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0344152
Globularity descriptor (glob)	0.952643
Predicted polarizability in cubic angstroms (QPpolrz)	28.47
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.5
Predicted octanol/gas partition coefficient (QPlogPoct)	18.974
Predicted water/gas partition coefficient (QPlogPw)	15.902
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.89
Predicted aqueous solubility (QPlogS)	-1.076
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.104
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.298
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	91.601
Predicted brain/blood partition coefficient (QPlogBB)	-1.314
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	37.35
Predicted skin permeability, log Kp (QPlogKp)	-4.992
PM3 calculated ionization potential (IP(ev))	10.981
PM3 calculated electron affinity (EA(eV))	-0.003
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.91
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.848
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)	167.081
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P48167	GLRB	Glycine receptor	T55285	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T55285	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P48167	GLRB