Compound ID	CDAMM00984
Common name	(R)-(E)-Sulforaphene
IUPAC name	4-isothiocyanato-1-methylsulfinylbut-1-ene
Molecular formula	C₆H₉NOS₂

Experimental data

Retention time	12.94
Adduct	[M+H]+
Actual mz	176.021
Theoretical mz	176.02
Error	5.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6891

Identifiers and class information

Inchi key	QKGJFQMGPDVOQE-HWKANZRONA-N
Smiles	O=S(C=CCCN=C=S)C
Superclass	Organosulfur compounds
Class	Sulfoxides

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0031573
KNApSAcK ID
FooDB ID	FDB008193
DrugBank ID
ChEBI ID
Pubchem Compound ID	11620
PlantCyc ID
UNPD ID	UNPD108725
Coconut ID	CNP0297853
LipidMAPS ID
NANPDB ID	NANPDB_1160

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Molecular weight (mol_MW)	175.263
Computed dipole moment(dipole)	7.315
Total solvent accessible surface area (SASA)	414.18
Hydrophobic component of SASA (FOSA)	214.397
Hydrophilic component of SASA (FISA)	65.484
Pie component of the SASA (PISA)	25.872
Weakly polar component of the SASA (WPSA)	108.427
Total solvent accesible volume (volume)	643.159
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.0831982
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.870004
Predicted polarizability in cubic angstroms (QPpolrz)	16.622
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.383
Predicted octanol/gas partition coefficient (QPlogPoct)	9.526
Predicted water/gas partition coefficient (QPlogPw)	9.175
Predicted octanol/water partition coefficient (QPlogPo/w)	0.316
Predicted aqueous solubility (QPlogS)	0.979
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.22
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.759
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	94.388
Predicted brain/blood partition coefficient (QPlogBB)	-0.049
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4938.03
Predicted skin permeability, log Kp (QPlogKp)	-2.155
PM3 calculated ionization potential (IP(ev))	9.265
PM3 calculated electron affinity (EA(eV))	1.117
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.466
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.145
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)	31.671
Number of nitrogen and oxygen atoms (#NandO)	2
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