Compound ID	CDAMM00780
Common name	Porphobilinogen
IUPAC name	3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
Molecular formula	C₁₀H₁₄N₂O₄

Experimental data

Retention time	0.4
Adduct	[M+K]+
Actual mz	265.061
Theoretical mz	265.058
Error	11.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1577

Identifiers and class information

Inchi key	QSHWIQZFGQKFMA-UHFFFAOYSA-N
Smiles	O=C(O)CC=1C(=CNC1CN)CCC(=O)O
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0000245
KNApSAcK ID	C00007339
FooDB ID	FDB021916
DrugBank ID
ChEBI ID	CHEBI:17381
Pubchem Compound ID	1021
PlantCyc ID	PORPHOBILINOGEN
UNPD ID	UNPD65404
Coconut ID	CNP0307889
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	226.232
Computed dipole moment(dipole)	12.064
Total solvent accessible surface area (SASA)	448.374
Hydrophobic component of SASA (FOSA)	123.092
Hydrophilic component of SASA (FISA)	276.492
Pie component of the SASA (PISA)	48.79
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	744.084
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.195604
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0249353
Globularity descriptor (glob)	0.885672
Predicted polarizability in cubic angstroms (QPpolrz)	19.595
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.586
Predicted octanol/gas partition coefficient (QPlogPoct)	19.096
Predicted water/gas partition coefficient (QPlogPw)	13.715
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.905
Predicted aqueous solubility (QPlogS)	-0.886
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.992
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.726
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.378
Predicted brain/blood partition coefficient (QPlogBB)	-1.81
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.177
Predicted skin permeability, log Kp (QPlogKp)	-7.834
PM3 calculated ionization potential (IP(ev))	9.681
PM3 calculated electron affinity (EA(eV))	-0.018
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.021
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	8.238
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)	140.187
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)	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
P09467	FBP1	Fructose-1,6-bisphosphatase	T83391	SEA
P28476	GABRR2	GABA(A) receptor rho2	T90682	SEA
Q9UN88	GABRQ	GABA(A) receptor theta	T15161	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
T83391	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P09467	FBP1