Compound ID	CDAMM02860
Common name	Jamesoniellide B
IUPAC name	[3-(10,12-dimethyl-3-oxo-2,9-dioxatricyclo[6.3.1.04,12]dodecan-10-yl)-1-(furan-3-yl)-4-hydroxybutyl] acetate
Molecular formula	C₂₂H₃₀O₇

Experimental data

Retention time	3.72
Adduct	[M+H]+
Actual mz	407.209
Theoretical mz	407.206
Error	5.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.2921

Identifiers and class information

Inchi key	MXLYWBPYDLGJSF-UHFFFAOYNA-N
Smiles	O=C(OC(C1=COC=C1)CC(CO)C2(OC3CCCC4C(=O)OC(C2)C34C)C)C
Superclass	Organoheterocyclic compounds
Class	Oxanes

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00039476
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162842473
PlantCyc ID
UNPD ID	UNPD13753
Coconut ID	CNP0102955
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	406.475
Computed dipole moment(dipole)	4.24
Total solvent accessible surface area (SASA)	641.336
Hydrophobic component of SASA (FOSA)	395.623
Hydrophilic component of SASA (FISA)	137.542
Pie component of the SASA (PISA)	108.171
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1224.75
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.95
Free energy of solvation of dipole (dip^2/V)	0.0146774
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.012396
Globularity descriptor (glob)	0.8632
Predicted polarizability in cubic angstroms (QPpolrz)	39.399
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.567
Predicted octanol/gas partition coefficient (QPlogPoct)	18.811
Predicted water/gas partition coefficient (QPlogPw)	10.685
Predicted octanol/water partition coefficient (QPlogPo/w)	2.865
Predicted aqueous solubility (QPlogS)	-3.906
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.727
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.261
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	491.573
Predicted brain/blood partition coefficient (QPlogBB)	-1.089
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	229.611
Predicted skin permeability, log Kp (QPlogKp)	-3.001
PM3 calculated ionization potential (IP(ev))	9.412
PM3 calculated electron affinity (EA(eV))	-0.35
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.103
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.896
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)	113.141
Number of nitrogen and oxygen atoms (#NandO)	7
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names