Compound ID	CDAMM02462
Common name	Lindenanolide G
IUPAC name	methyl 2-[7-hydroxy-5-(hydroxymethyl)-1,5-dimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]decan-8-ylidene]propanoate
Molecular formula	C₁₆H₂₂O₆

Experimental data

Retention time	14.68
Adduct	[M+H]+
Actual mz	311.148
Theoretical mz	311.149
Error	2.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5737

Identifiers and class information

Inchi key	XZJWQSHQHLHWSV-JVUSBVETNA-N
Smiles	O=C(OC)C(=C1C(=O)OC2(C)C3CC3C(C)(CO)C2C1O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00033118
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78296922
PlantCyc ID
UNPD ID	UNPD187524
Coconut ID	CNP0144001
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	310.346
Computed dipole moment(dipole)	7.098
Total solvent accessible surface area (SASA)	537.244
Hydrophobic component of SASA (FOSA)	398.49
Hydrophilic component of SASA (FISA)	135.891
Pie component of the SASA (PISA)	2.863
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	972.686
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.4
Free energy of solvation of dipole (dip^2/V)	0.0517987
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0221117
Globularity descriptor (glob)	0.883708
Predicted polarizability in cubic angstroms (QPpolrz)	29.59
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.808
Predicted octanol/gas partition coefficient (QPlogPoct)	17.444
Predicted water/gas partition coefficient (QPlogPw)	12.056
Predicted octanol/water partition coefficient (QPlogPo/w)	0.994
Predicted aqueous solubility (QPlogS)	-2.593
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.261
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.427
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	509.623
Predicted brain/blood partition coefficient (QPlogBB)	-0.898
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	238.738
Predicted skin permeability, log Kp (QPlogKp)	-3.534
PM3 calculated ionization potential (IP(ev))	10.47
PM3 calculated electron affinity (EA(eV))	0.65
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.428
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.221
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)	103.654
Number of nitrogen and oxygen atoms (#NandO)	6
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