Alyssin, (S)-

Details

• Internal ID: f9bdf1a3-2047-4dee-8fd0-c13300b88411
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 1-isothiocyanato-5-[(S)-methylsulfinyl]pentane
• SMILES (Canonical): CS(=O)CCCCCN=C=S
• SMILES (Isomeric): C[S@](=O)CCCCCN=C=S
• InChI: InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1
• InChI Key: IUUQPVQTAUKPPB-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NOS₂
• Molecular Weight: 191.30 g/mol
• Exact Mass: 191.04385639 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.80

Synonyms

• CXL9G98TPI
• Alyssin, (S)-
• UNII-CXL9G98TPI
• Pentane, 1-isothiocyanato-5-(methylsulfinyl)-, (S)-
• 167963-04-4
• (S)-alyssin
• CHEMBL3337754
• AKOS040750370
• Q27275879

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.78%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.36%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%

Plants that contains it

• Aurinia sinuata
• Chrysosplenium americanum
• Eriocapitella tomentosa
• Eritrichium sericeum
• Erysimum cuspidatum
• Eutrema japonicum
• Olea europaea
• Phlogacanthus tubiflorus
• Sabia japonica
• Woodsia manchuriensis

Cross-Links

• PubChem: 51548324
• NPASS: NPC140734
• ChEMBL: CHEMBL3337754
• LOTUS: LTS0098237
• wikiData: Q27275879