Compound ID	CDAMM02691
Common name	Tuberonic acid
IUPAC name	2-[2-(5-hydroxypent-2-enyl)-3-oxocyclopentyl]acetic acid
Molecular formula	C₁₂H₁₈O₄

Experimental data

Retention time	4.73
Adduct	[2M+K]+
Actual mz	491.208
Theoretical mz	491.205
Error	4.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1717

Identifiers and class information

Inchi key	RZGFUGXQKMEMOO-OKJCGHETNA-N
Smiles	O=C(O)CC1CCC(=O)C1CC=CCCO
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00000221
FooDB ID	FDB020508
DrugBank ID
ChEBI ID	CHEBI:37420
Pubchem Compound ID	69604805
PlantCyc ID	CPD-11253
UNPD ID	UNPD70711
Coconut ID	CNP0144129
LipidMAPS ID	LMFA02020007
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	226.272
Computed dipole moment(dipole)	3.831
Total solvent accessible surface area (SASA)	488.943
Hydrophobic component of SASA (FOSA)	295.681
Hydrophilic component of SASA (FISA)	179.563
Pie component of the SASA (PISA)	13.7
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	822.589
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0178412
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0164866
Globularity descriptor (glob)	0.868351
Predicted polarizability in cubic angstroms (QPpolrz)	22.402
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.657
Predicted octanol/gas partition coefficient (QPlogPoct)	13.088
Predicted water/gas partition coefficient (QPlogPw)	9.21
Predicted octanol/water partition coefficient (QPlogPo/w)	1.306
Predicted aqueous solubility (QPlogS)	-2.203
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.737
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.92
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	49.74
Predicted brain/blood partition coefficient (QPlogBB)	-1.446
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.552
Predicted skin permeability, log Kp (QPlogKp)	-4.109
PM3 calculated ionization potential (IP(ev))	9.885
PM3 calculated electron affinity (EA(eV))	-0.461
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.632
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.962
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)	100.353
Number of nitrogen and oxygen atoms (#NandO)	4
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
P43116	PTGER2	Prostanoid EP2 receptor	T38529	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T38529	DI0003	Abortion	[ICD-11: JA00]	P43116	PTGER2
T38529	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43116	PTGER2
T38529	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P43116	PTGER2
T38529	DI0166	Glaucoma	[ICD-11: 9C61]	P43116	PTGER2
T38529	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P43116	PTGER2
T38529	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P43116	PTGER2
T38529	DI0413	Transplant rejection	[ICD-11: NE84]	P43116	PTGER2