Axinisothiocyanate N

Details

• Internal ID: 4a92d1f5-5647-4a87-a75f-509846a04f3f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (4R,4aR,6S,8aR)-6-hydroperoxy-4-isothiocyanato-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene
• InChI: InChI=1S/C16H25NO2S/c1-12(2)16(19-18)9-8-14(3)6-5-7-15(4,17-11-20)13(14)10-16/h13,18H,1,5-10H2,2-4H3/t13-,14-,15-,16+/m1/s1
• InChI Key: LXBUUBJVUIYCJI-FPCVCCKLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₂S
• Molecular Weight: 295.40 g/mol
• Exact Mass: 295.16060021 g/mol
• Topological Polar Surface Area (TPSA): 73.90 Ų
• XlogP: 5.10

Synonyms

• CHEMBL460175

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
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.27%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.62%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.84%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.61%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.50%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	81.74%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.45%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.27%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25179729
• LOTUS: LTS0085615
• wikiData: Q103813369