Compound ID	CDAMM00666
Common name	Cis-zeatin
IUPAC name	2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Molecular formula	C₁₀H₁₃N₅O

Experimental data

Retention time	9.64
Adduct	[M+H]+
Actual mz	220.119
Theoretical mz	220.119
Error	0.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9544

Identifiers and class information

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

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0012204
KNApSAcK ID	C00000091
FooDB ID	FDB002239
DrugBank ID
ChEBI ID	CHEBI:16522
Pubchem Compound ID	15419
PlantCyc ID	CPD-4441
UNPD ID	UNPD26930
Coconut ID	CNP0251433
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	219.246
Computed dipole moment(dipole)	3.295
Total solvent accessible surface area (SASA)	457.486
Hydrophobic component of SASA (FOSA)	170.076
Hydrophilic component of SASA (FISA)	154.736
Pie component of the SASA (PISA)	132.674
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	751.933
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0144428
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0215803
Globularity descriptor (glob)	0.874124
Predicted polarizability in cubic angstroms (QPpolrz)	21.995
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.865
Predicted octanol/gas partition coefficient (QPlogPoct)	14.493
Predicted water/gas partition coefficient (QPlogPw)	11.68
Predicted octanol/water partition coefficient (QPlogPo/w)	0.567
Predicted aqueous solubility (QPlogS)	-2.04
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.111
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.202
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	337.705
Predicted brain/blood partition coefficient (QPlogBB)	-1.088
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	153.022
Predicted skin permeability, log Kp (QPlogKp)	-3.424
PM3 calculated ionization potential (IP(ev))	8.446
PM3 calculated electron affinity (EA(eV))	0.321
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.555
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.521
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)	85.561
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