Compound ID	CDAMM00465
Common name	Imidazole acetol-phosphate
IUPAC name	[3-(1H-imidazol-5-yl)-2-oxopropyl] dihydrogen phosphate
Molecular formula	C₆H₉N₂O₅P

Experimental data

Retention time	5.22
Adduct	[M+H]+
Actual mz	221.03
Theoretical mz	221.032
Error	11.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.8451

Identifiers and class information

Inchi key	YCFFMSOLUMRAMD-UHFFFAOYSA-N
Smiles	O=C(COP(=O)(O)O)CC=1N=CNC1
Superclass	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives

Plant source

Piper longum L.

Curcuma oligantha Trimen

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0012236
KNApSAcK ID	C00007308
FooDB ID	FDB028879
DrugBank ID
ChEBI ID	CHEBI:16426
Pubchem Compound ID	792
PlantCyc ID	IMIDAZOLE-ACETOL-P
UNPD ID
Coconut ID	CNP0359208
LipidMAPS ID
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	220.121
Computed dipole moment(dipole)	3.418
Total solvent accessible surface area (SASA)	409.668
Hydrophobic component of SASA (FOSA)	84.108
Hydrophilic component of SASA (FISA)	226.61
Pie component of the SASA (PISA)	94.373
Weakly polar component of the SASA (WPSA)	4.577
Total solvent accesible volume (volume)	656.853
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.0177902
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0258907
Globularity descriptor (glob)	0.892028
Predicted polarizability in cubic angstroms (QPpolrz)	16.54
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.051
Predicted octanol/gas partition coefficient (QPlogPoct)	12.429
Predicted water/gas partition coefficient (QPlogPw)	11.662
Predicted octanol/water partition coefficient (QPlogPo/w)	0.068
Predicted aqueous solubility (QPlogS)	-0.719
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.339
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.114
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.51
Predicted brain/blood partition coefficient (QPlogBB)	-1.746
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.47
Predicted skin permeability, log Kp (QPlogKp)	-4.691
PM3 calculated ionization potential (IP(ev))	9.294
PM3 calculated electron affinity (EA(eV))	0.176
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.347
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	39.049
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)	120.111
Number of nitrogen and oxygen atoms (#NandO)	7
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
Q9Y5N1	HRH3	Histamine H3 receptor	T64765	SEA
Q9H3N8	HRH4	Histamine H4 receptor	T26500	SEA
P25021	HRH2	Histamine H2 receptor	T30985	SEA
P35367	HRH1	Histamine H1 receptor	T77913	SEA
P25100	ADRA1D	Alpha-1d adrenergic receptor	T53381	SEA
P51575	P2RX1	P2X purinoceptor 1	T69091	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T64765	DI0392	Somnolence	[ICD-11: MG42]	Q9Y5N1	HRH3
T26500	DI0037	Asthma	[ICD-11: CA23]	Q9H3N8	HRH4
T26500	DI0039	Atopic eczema	[ICD-11: EA80]	Q9H3N8	HRH4
T26500	DI0351	Psoriasis	[ICD-11: EA90]	Q9H3N8	HRH4
T26500	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9H3N8	HRH4
T26500	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q9H3N8	HRH4
T30985	DI0161	Gastro-oesophageal reflux disease	[ICD-11: DA22]	P25021	HRH2
T30985	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P25021	HRH2
T30985	DI0333	Peptic ulcer	[ICD-11: DA61]	P25021	HRH2
T77913	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P35367	HRH1
T77913	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P35367	HRH1
T77913	DI0063	Breathing abnormality	[ICD-11: MD11]	P35367	HRH1
T77913	DI0099	Conjunctiva disorder	[ICD-11: 9A60]	P35367	HRH1
T77913	DI0105	Cough	[ICD-11: MD12]	P35367	HRH1
T77913	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35367	HRH1
T77913	DI0136	Episodic vestibular syndrome	[ICD-11: AB31]	P35367	HRH1
T77913	DI0173	Headache	[ICD-11: 8A80-8A84]	P35367	HRH1
T77913	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P35367	HRH1
T77913	DI0272	Morning sickness disorder	[ICD-11: SC00]	P35367	HRH1
T77913	DI0292	Nasopharyngitis	[ICD-11: CA00]	P35367	HRH1
T77913	DI0293	Nausea/vomiting	[ICD-11: MD90]	P35367	HRH1
T77913	DI0331	Parkinsonism	[ICD-11: 8A00]	P35367	HRH1
T77913	DI0349	Pruritus	[ICD-11: EC90]	P35367	HRH1
T77913	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P35367	HRH1
T77913	DI0388	Sleep-wake disorder	[ICD-11: 7A00-7B2Z]	P35367	HRH1
T77913	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	P35367	HRH1
T53381	DI0166	Glaucoma	[ICD-11: 9C61]	P25100	ADRA1D
T53381	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P25100	ADRA1D
T53381	DI0190	Hypertension	[ICD-11: BA00-BA04]	P25100	ADRA1D
T53381	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P25100	ADRA1D
T53381	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P25100	ADRA1D
T53381	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P25100	ADRA1D