Compound ID	CDAMM00988
Common name	Allicin
IUPAC name	3-prop-2-enylsulfinylsulfanylprop-1-ene
Molecular formula	C₆H₁₀OS₂

Experimental data

Retention time	0.45
Adduct	[M+K]+
Actual mz	200.979
Theoretical mz	200.98
Error	8.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4319

Identifiers and class information

Inchi key	JDLKFOPOAOFWQN-UHFFFAOYNA-N
Smiles	O=S(SCC=C)CC=C
Superclass	Organic acids and derivatives
Class	Thiosulfinic acid esters

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0033963
KNApSAcK ID	C00001242
FooDB ID	FDB003537
DrugBank ID
ChEBI ID	CHEBI:28411
Pubchem Compound ID	65036
PlantCyc ID	CPD-9275
UNPD ID	UNPD162835
Coconut ID	CNP0293231
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)	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)	162.264
Computed dipole moment(dipole)	4.194
Total solvent accessible surface area (SASA)	396.154
Hydrophobic component of SASA (FOSA)	228.058
Hydrophilic component of SASA (FISA)	38.374
Pie component of the SASA (PISA)	84.62
Weakly polar component of the SASA (WPSA)	45.102
Total solvent accesible volume (volume)	618.428
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0284483
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.886122
Predicted polarizability in cubic angstroms (QPpolrz)	16.193
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.025
Predicted octanol/gas partition coefficient (QPlogPoct)	6.958
Predicted water/gas partition coefficient (QPlogPw)	6.862
Predicted octanol/water partition coefficient (QPlogPo/w)	1.387
Predicted aqueous solubility (QPlogS)	0.287
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.663
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.778
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	170.606
Predicted brain/blood partition coefficient (QPlogBB)	0.047
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4212.43
Predicted skin permeability, log Kp (QPlogKp)	-1.449
PM3 calculated ionization potential (IP(ev))	9.236
PM3 calculated electron affinity (EA(eV))	1.912
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.869
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.017
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)	20.254
Number of nitrogen and oxygen atoms (#NandO)	1
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