Compound ID	CDAMM02351
Common name	Posoquenin
IUPAC name	methyl 5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₁₁H₁₄O₇

Experimental data

Retention time	1.18
Adduct	[M+H]+
Actual mz	259.082
Theoretical mz	259.081
Error	2.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5983

Identifiers and class information

Inchi key	QWQJCCRASRUSDH-MRNGGRFSNA-N
Smiles	O=C(OC)C1=COC(=O)C2C1C(O)C(O)C2(O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00010660
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	156634
PlantCyc ID
UNPD ID	UNPD166751
Coconut ID	CNP0214145
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)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	258.227
Computed dipole moment(dipole)	4.878
Total solvent accessible surface area (SASA)	440.643
Hydrophobic component of SASA (FOSA)	207.538
Hydrophilic component of SASA (FISA)	196.936
Pie component of the SASA (PISA)	36.17
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	761.353
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7.65
Free energy of solvation of dipole (dip^2/V)	0.0312524
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0245521
Globularity descriptor (glob)	0.9151
Predicted polarizability in cubic angstroms (QPpolrz)	22.092
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.649
Predicted octanol/gas partition coefficient (QPlogPoct)	14.546
Predicted water/gas partition coefficient (QPlogPw)	11.947
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.295
Predicted aqueous solubility (QPlogS)	-1.562
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.84
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.078
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	134.388
Predicted brain/blood partition coefficient (QPlogBB)	-1.245
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	56.521
Predicted skin permeability, log Kp (QPlogKp)	-4.638
PM3 calculated ionization potential (IP(ev))	10.167
PM3 calculated electron affinity (EA(eV))	0.555
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.692
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.314
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)	131.302
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
P37173	TGFBR2	TGF-beta receptor type II	T49989	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T49989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37173	TGFBR2