5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid

Details

• Internal ID: 40ad0155-67d3-41a1-929d-698ec309ffea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
• SMILES (Canonical): CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2OC(=O)C(=CC)N=C=S)COC(=O)C)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)C)O
• SMILES (Isomeric): CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2OC(=O)/C(=C/C)/N=C=S)COC(=O)C)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)C)O
• InChI: InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,39,45-46H,8,10-12,35H2,1-7H3,(H,41,42)/b18-9-
• InChI Key: APOXLHGBQWCHJE-NVMNQCDNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆N₂O₁₇S
• Molecular Weight: 786.80 g/mol
• Exact Mass: 786.25171918 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 2.10

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	98.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.31%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.57%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.62%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.87%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.83%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.47%	89.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.90%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.33%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.05%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	88.75%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.50%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.13%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.11%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.91%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.52%	94.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.29%	94.08%
CHEMBL5028	O14672	ADAM10	83.21%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.81%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.76%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.48%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.10%	96.47%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.82%	94.42%
CHEMBL226	P30542	Adenosine A1 receptor	80.78%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.78%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.63%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5351325
• LOTUS: LTS0200697
• wikiData: Q105096579