3-Propionyl-4""-butyryltylosin

Details

• Internal ID: 31d48311-b2cd-41fc-9b59-da1acf697893
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: [6-[4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11Z,13Z,16S)-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
• SMILES (Canonical): CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(C(CC(=O)OC(C(C=C(C=CC(=O)C(CC3CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC)CC)OC(=O)CC)C)C)C
• SMILES (Isomeric): CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)O[C@@H]3[C@H]([C@@H](CC(=O)O[C@H](C(/C=C(\C=C/C(=O)[C@@H](C[C@@H]3CC=O)C)/C)COC4C(C(C(C(O4)C)O)OC)OC)CC)OC(=O)CC)C)C)C
• InChI: InChI=1S/C53H87NO19/c1-15-18-40(58)71-50-33(9)66-42(26-53(50,10)62)72-47-32(8)68-51(45(61)43(47)54(11)12)73-46-30(6)38(70-39(57)17-3)25-41(59)69-37(16-2)35(23-28(4)19-20-36(56)29(5)24-34(46)21-22-55)27-65-52-49(64-14)48(63-13)44(60)31(7)67-52/h19-20,22-23,29-35,37-38,42-52,60-62H,15-18,21,24-27H2,1-14H3/b20-19-,28-23-/t29-,30+,31?,32?,33?,34+,35?,37+,38-,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?,52?,53?/m1/s1
• InChI Key: VHXRQUFBGZHQFX-GGFUBXOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₇NO₁₉
• Molecular Weight: 1042.30 g/mol
• Exact Mass: 1041.58722955 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 3.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.13%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.32%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	93.65%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.12%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.54%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	88.35%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.07%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.75%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.58%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.86%	92.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.93%	83.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.40%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL1871	P10275	Androgen Receptor	84.51%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.49%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.39%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.59%	97.28%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.88%	98.57%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.78%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	80.62%	98.59%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.22%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586457
• LOTUS: LTS0077605
• wikiData: Q105286677