Compound ID	CDAMM02497
Common name	GEIR-3
IUPAC name	5,6,7a-trihydroxy-7-methyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Molecular formula	C₁₀H₁₄O₆

Experimental data

Retention time	1.48
Adduct	[M+H]+
Actual mz	231.087
Theoretical mz	231.086
Error	3.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0216

Identifiers and class information

Inchi key	ZCPRKXVRISCLMR-DUMKDPCTNA-N
Smiles	O=C(O)C1=COCC2(O)C1C(O)C(O)C2C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00030366
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162890744
PlantCyc ID
UNPD ID	UNPD17455
Coconut ID	CNP0157666
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	230.217
Computed dipole moment(dipole)	6.169
Total solvent accessible surface area (SASA)	380.624
Hydrophobic component of SASA (FOSA)	147.65
Hydrophilic component of SASA (FISA)	195.554
Pie component of the SASA (PISA)	37.419
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	673.315
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	7.85
Free energy of solvation of dipole (dip^2/V)	0.0565233
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0412481
Globularity descriptor (glob)	0.976071
Predicted polarizability in cubic angstroms (QPpolrz)	18.581
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.802
Predicted octanol/gas partition coefficient (QPlogPoct)	16.783
Predicted water/gas partition coefficient (QPlogPw)	14.928
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.299
Predicted aqueous solubility (QPlogS)	-1.185
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.321
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.29
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	35.08
Predicted brain/blood partition coefficient (QPlogBB)	-1.046
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.833
Predicted skin permeability, log Kp (QPlogKp)	-4.608
PM3 calculated ionization potential (IP(ev))	9.882
PM3 calculated electron affinity (EA(eV))	0.045
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.808
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	52.849
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)	118.15
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