Compound ID	CDAMM01950
Common name	5-Aminolevulinic acid
IUPAC name	5-amino-4-oxopentanoic acid
Molecular formula	C₅H₉NO₃

Experimental data

Retention time	14.74
Adduct	[2M+K]+
Actual mz	301.081
Theoretical mz	301.079
Error	5.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0281

Identifiers and class information

Inchi key	ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Smiles	O=C(O)CCC(=O)CN
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0001149
KNApSAcK ID	C00007378
FooDB ID	FDB022452
DrugBank ID	DB00855
ChEBI ID	CHEBI:17549
Pubchem Compound ID	137
PlantCyc ID	5-AMINO-LEVULINATE
UNPD ID	UNPD32444
Coconut ID	CNP0153451
LipidMAPS ID	LMFA01100055
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	131.131
Computed dipole moment(dipole)	5.027
Total solvent accessible surface area (SASA)	329.915
Hydrophobic component of SASA (FOSA)	119.632
Hydrophilic component of SASA (FISA)	210.283
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	498.706
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.050667
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0262499
Globularity descriptor (glob)	0.921848
Predicted polarizability in cubic angstroms (QPpolrz)	10.594
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.038
Predicted octanol/gas partition coefficient (QPlogPoct)	10.767
Predicted water/gas partition coefficient (QPlogPw)	10.159
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.962
Predicted aqueous solubility (QPlogS)	0.099
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.507
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.715
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.343
Predicted brain/blood partition coefficient (QPlogBB)	-0.989
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.932
Predicted skin permeability, log Kp (QPlogKp)	-6.978
PM3 calculated ionization potential (IP(ev))	10.188
PM3 calculated electron affinity (EA(eV))	0.045
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.061
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	23.96
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)	106.061
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
P48066	SLC6A11	GABA transporter 3	T38200	SEA
O75899	GABBR2	GABA-B receptor	T42446	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
P48065	SLC6A12	Betaine transporter	T08446	SwissTargetPrediction
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P41229	KDM5C	Lysine-specific demethylase 5C	T85540	SEA
Q9Y2K7	KDM2A	Lysine-specific demethylase 2A	T71949	SEA
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	SEA
P78329	CYP4F2	Cytochrome P450 4f	T82604	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T38200	DI0207	Indeterminate colitis	[ICD-11: DD72]	P48066	SLC6A11
T42446	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O75899	GABBR2
T42446	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	O75899	GABBR2
T42446	DI0275	Multiple sclerosis	[ICD-11: 8A40]	O75899	GABBR2
T42446	DI0290	Narcolepsy	[ICD-11: 7A20]	O75899	GABBR2
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2