[3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,4,5-triacetyloxy-6-(4-hydroxyphenyl)phenyl] acetate

Details

• Internal ID: fe2de8f9-f186-433d-b5c2-aac968788883
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,4,5-triacetyloxy-6-(4-hydroxyphenyl)phenyl] acetate
• SMILES (Canonical): CCC(C)C1=C([N+]2(C(C(=O)N1OC)(OC3=C(O2)C=CC(=C3)C4=C(C(=C(C(=C4OC(=O)C)OC(=O)C)C5=CC=C(C=C5)O)OC(=O)C)OC(=O)C)C(C)CC)[O-])O
• SMILES (Isomeric): CC[C@H](C)C1=C([N@+]2([C@@](C(=O)N1OC)(OC3=C(O2)C=CC(=C3)C4=C(C(=C(C(=C4OC(=O)C)OC(=O)C)C5=CC=C(C=C5)O)OC(=O)C)OC(=O)C)[C@@H](C)CC)[O-])O
• InChI: InChI=1S/C39H42N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h12-20,46-47H,10-11H2,1-9H3/t19-,20-,39+,41-/m0/s1
• InChI Key: HTWYTTYCIDLWSF-RKFXEXHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂N₂O₁₅
• Molecular Weight: 778.80 g/mol
• Exact Mass: 778.25851864 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 5.60

Synonyms

• RefChem:928987
• (2,4,5-triacetyloxy-3-((1S,10R)-10,13-bis((2S)-butan-2-yl)-14-hydroxy-12-methoxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo(8.4.0.03,8)tetradec-13-en-6-yl)-6-(4-hydroxycyclohexyl)cyclohexyl) acetate
• CHEBI:204187
• [3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,4,5-triacetyloxy-6-(4-hydroxyphenyl)phenyl] acetate

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	99.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.73%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.61%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.66%	92.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.56%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.02%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.40%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.35%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.95%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.84%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.59%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.92%	95.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.11%	99.15%
CHEMBL4208	P20618	Proteasome component C5	87.76%	90.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.74%	92.68%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.63%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.30%	95.64%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.11%	93.10%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.81%	95.53%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.36%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.71%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.11%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46930121
• LOTUS: LTS0186521
• wikiData: Q77384445