Compound ID	CDAMM01952
Common name	Creatine
IUPAC name	2-[carbamimidoyl(methyl)amino]acetic acid
Molecular formula	C₄H₉N₃O₂

Experimental data

Retention time	10.75
Adduct	[2M+K]+
Actual mz	301.105
Theoretical mz	301.101
Error	12.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4423

Identifiers and class information

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

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0000064
KNApSAcK ID
FooDB ID	FDB005403
DrugBank ID	DB00148
ChEBI ID	CHEBI:16919
Pubchem Compound ID	586
PlantCyc ID	CREATINE
UNPD ID	UNPD175563
Coconut ID	CNP0156562
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	1
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	131.134
Computed dipole moment(dipole)	6.955
Total solvent accessible surface area (SASA)	314.903
Hydrophobic component of SASA (FOSA)	112.998
Hydrophilic component of SASA (FISA)	201.905
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	478.663
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.101053
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0254047
Globularity descriptor (glob)	0.939741
Predicted polarizability in cubic angstroms (QPpolrz)	11.076
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.184
Predicted octanol/gas partition coefficient (QPlogPoct)	12.598
Predicted water/gas partition coefficient (QPlogPw)	10.987
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.484
Predicted aqueous solubility (QPlogS)	-0.51
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.675
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.7
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	30.538
Predicted brain/blood partition coefficient (QPlogBB)	-1.142
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	14.49
Predicted skin permeability, log Kp (QPlogKp)	-7.015
PM3 calculated ionization potential (IP(ev))	8.48
PM3 calculated electron affinity (EA(eV))	-0.323
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.988
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	50.685
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)	107.652
Number of nitrogen and oxygen atoms (#NandO)	5
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
Q6ZMT4	KDM7A	Lysine-specific demethylase 7A/7B	T18784	SEA
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names