4,5,6,7-Tetrahydroxydecyl isothiocyanate

Details

• Internal ID: 1e5e4d52-27ea-493b-ae6a-f2eaacbefcad
• Taxonomy: Organosulfur compounds > Isothiocyanates
• IUPAC Name: 1-isothiocyanatodecane-4,5,6,7-tetrol
• SMILES (Canonical): CCCC(C(C(C(CCCN=C=S)O)O)O)O
• SMILES (Isomeric): CCCC(C(C(C(CCCN=C=S)O)O)O)O
• InChI: InChI=1S/C11H21NO4S/c1-2-4-8(13)10(15)11(16)9(14)5-3-6-12-7-17/h8-11,13-16H,2-6H2,1H3
• InChI Key: LUEUOZWOQGLQKJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₄S
• Molecular Weight: 263.36 g/mol
• Exact Mass: 263.11912932 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.10

Synonyms

• LUEUOZWOQGLQKJ-UHFFFAOYSA-N
• 1-Isothiocyanato-4,5,6,7-decanetetrol #

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.14%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	86.31%	87.45%
CHEMBL4072	P07858	Cathepsin B	86.02%	93.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL3837	P07711	Cathepsin L	83.59%	96.61%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.91%	95.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.58%	95.34%

Plants that contains it

• Capparis grandis

Cross-Links

• PubChem: 552011
• LOTUS: LTS0069182
• wikiData: Q105157382