Compound ID	CDAMM02931
Common name	Menthyl pyrrolidone carboxylate
IUPAC name	2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-3,4,5-triol
Molecular formula	C₁₆H₃₀O₆

Experimental data

Retention time	3.23
Adduct	[M+H]+
Actual mz	319.216
Theoretical mz	319.211
Error	14.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6143

Identifiers and class information

Inchi key	GZSDZJZIZBGBON-LCWGFQIINA-N
Smiles	OCC1OC(OC2CC(C)CCC2C(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Clitoria ternatea L.

External sources

HMDB ID	HMDB0032368
KNApSAcK ID	C00000854
FooDB ID	FDB006135
DrugBank ID
ChEBI ID	CHEBI:15411
Pubchem Compound ID	3318553
PlantCyc ID
UNPD ID	UNPD176122
Coconut ID	CNP0200371
LipidMAPS ID	LMPR0102090060
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	318.409
Computed dipole moment(dipole)	7.437
Total solvent accessible surface area (SASA)	556.19
Hydrophobic component of SASA (FOSA)	421.001
Hydrophilic component of SASA (FISA)	135.189
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1038.14
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0532745
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0366781
Globularity descriptor (glob)	0.891484
Predicted polarizability in cubic angstroms (QPpolrz)	30.256
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.874
Predicted octanol/gas partition coefficient (QPlogPoct)	21.515
Predicted water/gas partition coefficient (QPlogPw)	16.118
Predicted octanol/water partition coefficient (QPlogPo/w)	0.592
Predicted aqueous solubility (QPlogS)	-2.174
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.858
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.288
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	517.487
Predicted brain/blood partition coefficient (QPlogBB)	-1.053
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	242.722
Predicted skin permeability, log Kp (QPlogKp)	-3.243
PM3 calculated ionization potential (IP(ev))	10.426
PM3 calculated electron affinity (EA(eV))	-1.94
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.585
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.988
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)	93.687
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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR