Compound ID	CDAMM02558
Common name	Miotoxin A
IUPAC name	14-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2\'-oxirane]-11,22-dione
Molecular formula	C₂₉H₃₈O₉

Experimental data

Retention time	12.89
Adduct	[M+NH4]+
Actual mz	548.289
Theoretical mz	548.286
Error	4.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5904

Identifiers and class information

Inchi key	XHEPXCWCOGMKMI-LLOIFXLSNA-N
Smiles	O=C1OCC23CCC(=CC3OC4CC(OC(=O)C=CC=CC(OCC(O)C(=C1)C)C(O)C)C2(C)C54OC5)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00012607
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	435765
PlantCyc ID
UNPD ID	UNPD105825
Coconut ID	CNP0219533
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	15
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	530.614
Computed dipole moment(dipole)	5.511
Total solvent accessible surface area (SASA)	738.922
Hydrophobic component of SASA (FOSA)	527.536
Hydrophilic component of SASA (FISA)	152.24
Pie component of the SASA (PISA)	59.147
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1521.55
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12.8
Free energy of solvation of dipole (dip^2/V)	0.0199609
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0244977
Globularity descriptor (glob)	0.865811
Predicted polarizability in cubic angstroms (QPpolrz)	45.672
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.084
Predicted octanol/gas partition coefficient (QPlogPoct)	25.034
Predicted water/gas partition coefficient (QPlogPw)	15.163
Predicted octanol/water partition coefficient (QPlogPo/w)	2.491
Predicted aqueous solubility (QPlogS)	-2.721
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.841
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.985
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	356.622
Predicted brain/blood partition coefficient (QPlogBB)	-1.694
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	162.308
Predicted skin permeability, log Kp (QPlogKp)	-2.677
PM3 calculated ionization potential (IP(ev))	9.739
PM3 calculated electron affinity (EA(eV))	1.046
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.333
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.25
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)	132.175
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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