9-(2-Aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol

Details

• Internal ID: 6d77fc12-249e-44cd-b4c7-738f8327110d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 9-(2-aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol
• SMILES (Canonical): COC1=C(C=C(C2=C1SSSSS2)CCN)O
• SMILES (Isomeric): COC1=C(C=C(C2=C1SSSSS2)CCN)O
• InChI: InChI=1S/C9H11NO2S5/c1-12-7-6(11)4-5(2-3-10)8-9(7)14-16-17-15-13-8/h4,11H,2-3,10H2,1H3
• InChI Key: WQAHCFFHBFQTRE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₂S₅
• Molecular Weight: 325.50 g/mol
• Exact Mass: 324.93933446 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 2.40

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.22%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.51%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.15%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.21%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.05%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.90%	96.00%
CHEMBL4208	P20618	Proteasome component C5	83.35%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.99%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.35%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 10471582
• LOTUS: LTS0178036
• wikiData: Q105198132