(5R)-5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-(2-methylpropanoyloxy)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: 25be7e2a-3e70-4c60-9653-10e22ed100a8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (5R)-5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-(2-methylpropanoyloxy)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): CC=C(C(=O)OC1C(OC(C(C1OC2CC(C(C(O2)C)(C(C)OC(=O)C(C)C)O)OC)O)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)COC(=O)C)N=C=S
• SMILES (Isomeric): C/C=C(/C(=O)OC1C(OC(C(C1OC2CC(C(C(O2)C)([C@@H](C)OC(=O)C(C)C)O)OC)O)[C@@]3(CC(=O)C(=C(C3=O)C(=O)O)N)O)COC(=O)C)\N=C=S
• InChI: InChI=1S/C33H44N2O17S/c1-8-17(35-12-53)31(43)52-25-19(11-47-16(6)36)50-28(32(44)10-18(37)23(34)22(27(32)39)29(40)41)24(38)26(25)51-21-9-20(46-7)33(45,14(4)48-21)15(5)49-30(42)13(2)3/h8,13-15,19-21,24-26,28,38,44-45H,9-11,34H2,1-7H3,(H,40,41)/b17-8-/t14?,15-,19?,20?,21?,24?,25?,26?,28?,32+,33?/m1/s1
• InChI Key: LTHZTSCPJPCHJG-SXCIXCLQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄N₂O₁₇S
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.23606911 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 1.70

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	99.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.87%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.40%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.75%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.18%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.99%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.61%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.69%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.38%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.16%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.65%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.20%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.71%	90.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.94%	83.00%
CHEMBL5028	O14672	ADAM10	84.45%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.23%	96.47%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.20%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.94%	97.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.03%	96.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.92%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.51%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.06%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.99%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5458818
• LOTUS: LTS0074783
• wikiData: Q105156957