Compound ID	CDAMM00024
Common name	Urocanic acid
IUPAC name	(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
Molecular formula	C₆H₆N₂O₂

Experimental data

Retention time	8.68
Adduct	[M+H]+
Actual mz	139.051
Theoretical mz	139.05
Error	6.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5258

Identifiers and class information

Inchi key	LOIYMIARKYCTBW-OWOJBTEDSA-N
Smiles	C1=C(NC=N1)C=CC(=O)O
Superclass	Organoheterocyclic compounds
Class	Azoles

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0000301
KNApSAcK ID
FooDB ID	FDB000921
DrugBank ID	DB01971
ChEBI ID	CHEBI:17771
Pubchem Compound ID	736715
PlantCyc ID
UNPD ID	UNPD160594
Coconut ID	CNP0254048
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	138.126
Computed dipole moment(dipole)	8.665
Total solvent accessible surface area (SASA)	335.325
Hydrophobic component of SASA (FOSA)	28.947
Hydrophilic component of SASA (FISA)	172.211
Pie component of the SASA (PISA)	134.167
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	503.976
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.148981
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0147611
Globularity descriptor (glob)	0.913354
Predicted polarizability in cubic angstroms (QPpolrz)	13.37
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.455
Predicted octanol/gas partition coefficient (QPlogPoct)	10.904
Predicted water/gas partition coefficient (QPlogPw)	8.325
Predicted octanol/water partition coefficient (QPlogPo/w)	0.414
Predicted aqueous solubility (QPlogS)	-0.923
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.15
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.766
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	58.401
Predicted brain/blood partition coefficient (QPlogBB)	-0.994
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	29.203
Predicted skin permeability, log Kp (QPlogKp)	-3.933
PM3 calculated ionization potential (IP(ev))	9.401
PM3 calculated electron affinity (EA(eV))	0.872
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.873
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.988
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)	79.368
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
P15538	CYP11B1	Cytochrome P450 11B1	T84621	SEA
Q96IY4	CPB2	Carboxypeptidase B2 isoform A	T98022	SEA
P15086	CPB1	Carboxypeptidase B	T36725	SEA
P19801	AOC1	Diamine oxidase	T77546	SEA
P28476	GABRR2	GABA(A) receptor rho2	T90682	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T84621	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P15538	CYP11B1
T84621	DI0108	Cushing syndrome	[ICD-11: 5A70]	P15538	CYP11B1
T98022	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	Q96IY4	CPB2
T98022	DI0074	Cerebral ischaemic stroke	[ICD-11: 8B11]	Q96IY4	CPB2
T98022	DI0405	Thrombosis	[ICD-11: DB61-GB90]	Q96IY4	CPB2