Compound ID	CDAMM02756
Common name	Longipedlactone J
IUPAC name	[1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-10-yl] acetate
Molecular formula	C₃₂H₄₀O₇

Experimental data

Retention time	13.56
Adduct	[M+H]+
Actual mz	537.29
Theoretical mz	537.284
Error	9.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5033

Identifiers and class information

Inchi key	VPYOIPWGVNGDBV-UKTXQOCXNA-N
Smiles	O=C1OC(C)(C)C2C(C=C1)=CC3(O)CC4C(=C)C(=CCC4(C)C3CC2OC(=O)C)C(C)C5OC(=O)C(=CC5)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00034032
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74334068
PlantCyc ID
UNPD ID	UNPD49082
Coconut ID	CNP0149400
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)	5
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	536.664
Computed dipole moment(dipole)	9.699
Total solvent accessible surface area (SASA)	848.623
Hydrophobic component of SASA (FOSA)	597.058
Hydrophilic component of SASA (FISA)	156.661
Pie component of the SASA (PISA)	94.904
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1635.86
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.0574993
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0103108
Globularity descriptor (glob)	0.791191
Predicted polarizability in cubic angstroms (QPpolrz)	57.009
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.429
Predicted octanol/gas partition coefficient (QPlogPoct)	25.995
Predicted water/gas partition coefficient (QPlogPw)	12.453
Predicted octanol/water partition coefficient (QPlogPo/w)	4.891
Predicted aqueous solubility (QPlogS)	-7.532
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.727
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.363
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	323.804
Predicted brain/blood partition coefficient (QPlogBB)	-1.406
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	146.225
Predicted skin permeability, log Kp (QPlogKp)	-3.592
PM3 calculated ionization potential (IP(ev))	9.15
PM3 calculated electron affinity (EA(eV))	0.967
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.076
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.552
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)	124.072
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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