Sulforaphane 1
AlkaPlorer ID: AK000732
Synonym: 'Sulforaphane', '4-Methylsulfinylbutyl isothiocyanate'
IUPAC Name: 1-isothiocyanato-4-[(R)-methylsulfinyl]butane
Structure
SMILES: C[S@@](=O)CCCCN=C=S
InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1
InChIKey: SUVMJBTUFCVSAD-SNVBAGLBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Raphanus sativus | Raphanus | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 177.294
TPSA？: 29.43
MolLogP？: 1.2479
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 19600.0 | nM | 10.1016/j.ejmech.2014.09.052 |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 7079.5 | nM | None |
| Homo sapiens | HaCaT | Activity | nan | None | 10.1016/j.ejmech.2014.09.052 |
| Homo sapiens | MRC5 | IC50 | 46580.0 | nM | 10.1016/j.ejmech.2014.09.052 |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Activity | nan | None | 10.1016/j.ejmech.2014.09.052 |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | EC50 | 580.0 | nM | 10.1016/j.ejmech.2020.113103 |
| Homo sapiens | Vitamin D receptor | Potency | 79432.8 | nM | None |
| Mus musculus | NAD(P)H dehydrogenase [quinone] 1 | FC | 3.04 | None | 10.1021/acs.jnatprod.1c00729 |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 3162.3 | nM | None |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 61.12 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 12.77 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 106.81 | % | 10.21203/rs.3.rs-23951/v1 |
| None | Unchecked | Potency | 17782.8 | nM | None |
| None | Unchecked | Ratio | 21.4 | None | 10.1021/acs.jnatprod.9b01136 |