Compound ID	CDAMM00467
Common name	Dihydrozeatin
IUPAC name	2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
Molecular formula	C₁₀H₁₅N₅O

Experimental data

Retention time	8.6
Adduct	[M+H]+
Actual mz	222.134
Theoretical mz	222.135
Error	5.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9914

Identifiers and class information

Inchi key	XXFACTAYGKKOQB-ZETCQYMHSA-N
Smiles	OCC(C)CCNC1=NC=NC=2N=CNC21
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Piper longum L.

External sources

HMDB ID	HMDB0012215
KNApSAcK ID	C00000093
FooDB ID	FDB001400
DrugBank ID
ChEBI ID	CHEBI:17874
Pubchem Compound ID	32021
PlantCyc ID	CPD-332
UNPD ID	UNPD130742
Coconut ID	CNP0205540
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	221.261
Computed dipole moment(dipole)	3.62
Total solvent accessible surface area (SASA)	480.293
Hydrophobic component of SASA (FOSA)	189.142
Hydrophilic component of SASA (FISA)	159.245
Pie component of the SASA (PISA)	131.906
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	781.404
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0167702
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0205555
Globularity descriptor (glob)	0.854231
Predicted polarizability in cubic angstroms (QPpolrz)	22.525
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.071
Predicted octanol/gas partition coefficient (QPlogPoct)	14.648
Predicted water/gas partition coefficient (QPlogPw)	11.54
Predicted octanol/water partition coefficient (QPlogPo/w)	0.682
Predicted aqueous solubility (QPlogS)	-2.207
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.144
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.52
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	306.04
Predicted brain/blood partition coefficient (QPlogBB)	-1.253
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	137.574
Predicted skin permeability, log Kp (QPlogKp)	-3.414
PM3 calculated ionization potential (IP(ev))	8.435
PM3 calculated electron affinity (EA(eV))	0.338
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.556
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.427
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)	86.932
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)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q9Y2T3	GDA	Guanine deaminase	T92460	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names