Botryosulfuranol A

Details

• Internal ID: 5136d955-3408-4264-b500-aa9923536ae8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• InChI: InChI=1S/C21H22N2O6S2/c1-22-18(27)21(31-3)16(25)19(11-7-6-10-14(19)24)29-23(21)17(26)20(22)15(30-2)12-8-4-5-9-13(12)28-20/h4-6,8-10,15-16,25H,7,11H2,1-3H3/t15-,16+,19-,20-,21+/m0/s1
• InChI Key: FWQZEHMYXPCCOA-CEDHKZHLSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂N₂O₆S₂
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.09192877 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 1.40

Synonyms

• CHEMBL4758185

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
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.57%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.40%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.07%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.97%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.12%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.85%	97.14%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.30%	96.25%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.88%	87.16%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682373
• LOTUS: LTS0111581
• wikiData: Q105003528