Compound ID	CDAMM02844
Common name	Annonisin
IUPAC name	2-methyl-4-[2,6,11-trihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2H-furan-5-one
Molecular formula	C₃₅H₆₂O₈

Experimental data

Retention time	14.75
Adduct	[M+H]+
Actual mz	611.453
Theoretical mz	611.451
Error	3.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1773

Identifiers and class information

Inchi key	ZZFFUICBXFIPAB-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCC(O)CCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0031394
KNApSAcK ID	C00044086
FooDB ID	FDB003463
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751165
PlantCyc ID
UNPD ID	UNPD100317
Coconut ID	CNP0226003
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)	26
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	610.87
Computed dipole moment(dipole)	5.564
Total solvent accessible surface area (SASA)	999.91
Hydrophobic component of SASA (FOSA)	811.234
Hydrophilic component of SASA (FISA)	158.786
Pie component of the SASA (PISA)	29.89
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2013.47
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0153753
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0264024
Globularity descriptor (glob)	0.771203
Predicted polarizability in cubic angstroms (QPpolrz)	58.016
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.109
Predicted octanol/gas partition coefficient (QPlogPoct)	31.799
Predicted water/gas partition coefficient (QPlogPw)	16.534
Predicted octanol/water partition coefficient (QPlogPo/w)	4.91
Predicted aqueous solubility (QPlogS)	-5.054
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.475
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.377
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	309.127
Predicted brain/blood partition coefficient (QPlogBB)	-2.783
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	139.075
Predicted skin permeability, log Kp (QPlogKp)	-1.844
PM3 calculated ionization potential (IP(ev))	10.168
PM3 calculated electron affinity (EA(eV))	0.395
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.234
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.306
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)	133.136
Number of nitrogen and oxygen atoms (#NandO)	8
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