Compound ID	CDAMM00721
Common name	Glycerol
IUPAC name	propane-1,2,3-triol
Molecular formula	C₃H₈O₃

Experimental data

Retention time	7.5
Adduct	[M+K]+
Actual mz	131.009
Theoretical mz	131.01
Error	11.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5047

Identifiers and class information

Inchi key	PEDCQBHIVMGVHV-UHFFFAOYSA-N
Smiles	OCC(O)CO
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0000131
KNApSAcK ID	C00001163
FooDB ID	FDB000756
DrugBank ID	DB04077
ChEBI ID	CHEBI:17754
Pubchem Compound ID	753
PlantCyc ID	GLYCEROL
UNPD ID	UNPD136665
Coconut ID	CNP0259986
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	-1
Molecular weight (mol_MW)	92.094
Computed dipole moment(dipole)	3.323
Total solvent accessible surface area (SASA)	270.549
Hydrophobic component of SASA (FOSA)	117.582
Hydrophilic component of SASA (FISA)	152.967
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	384.011
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.1
Free energy of solvation of dipole (dip^2/V)	0.0287553
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0326501
Globularity descriptor (glob)	0.944382
Predicted polarizability in cubic angstroms (QPpolrz)	6.004
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.578
Predicted octanol/gas partition coefficient (QPlogPoct)	8.676
Predicted water/gas partition coefficient (QPlogPw)	9.725
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.193
Predicted aqueous solubility (QPlogS)	0.081
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.399
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.432
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	351.008
Predicted brain/blood partition coefficient (QPlogBB)	-0.881
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	159.548
Predicted skin permeability, log Kp (QPlogKp)	-3.859
PM3 calculated ionization potential (IP(ev))	10.927
PM3 calculated electron affinity (EA(eV))	-2.527
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.982
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.515
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)	67.969
Number of nitrogen and oxygen atoms (#NandO)	3
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names