(3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid

Details

• Internal ID: ec3299ae-964f-49b8-aaec-04682317564b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-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(=N)C(=C3O)C(=O)O)O)O)C)O
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@H](C)[C@]1([C@@H](O[C@H](C[C@@H]1OC)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C(=C\C)/N=C=S)COC(=O)C)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)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/h9,14-16,20-22,25-27,29,35,39-40,45-46H,8,10-12H2,1-7H3,(H,41,42)/b18-9+,35-24?/t14-,15-,16+,20+,21-,22-,25+,26+,27-,29+,33+,34-/m0/s1
• InChI Key: VVGJRYRHYMYFCV-BAINBODISA-N
• Popularity: 11 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): 319.00 Ų
• XlogP: 1.30

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	99.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.68%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.95%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.60%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.69%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.48%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.75%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.69%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.86%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.16%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.75%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.65%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.44%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.97%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.94%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.55%	82.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.55%	94.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.08%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	82.21%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.00%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.64%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.47%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.28%	92.50%
CHEMBL5028	O14672	ADAM10	80.86%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.37%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.26%	97.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.11%	82.50%
CHEMBL2535	P11166	Glucose transporter	80.03%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589322
• LOTUS: LTS0085758
• wikiData: Q105297656