Fidaxomicin

Details

• Internal ID: a292a82a-3750-465a-9c5a-6bdd74b5483b
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
• InChI: InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
• InChI Key: ZVGNESXIJDCBKN-UUEYKCAUSA-N
• Popularity: 1,252 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₄Cl₂O₁₈
• Molecular Weight: 1058.00 g/mol
• Exact Mass: 1056.4252209 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 6.40

Synonyms

• Tiacumicin B
• Dificid
• Dificlir
• Lipiarmicin
• Lipiarmycin
• 873857-62-6
• OPT-80
• Clostomicin B1
• Difimicin
• PAR-101
• R-Tiacumicin B
• Lipiarmycin A 3
• Lipiarrmycin
• UNII-Z5N076G8YQ
• PAR 01
• Z5N076G8YQ
• Fidaxomicin (Dificid)
• BRN 5228707
• DTXSID901016415
• Lipiarmycin A3
• (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
• Fidaxomicin [USAN]
• Fidaxomicin [USAN:INN]
• CHEBI:68590
• fidaxomicine
• fidaxomicinum
• Fidaxomicina
• Clostomycin B1
• FIDAXOMICIN [MI]
• FIDAXOMICIN [INN]
• FIDAXOMICIN [JAN]
• FIDAXOMICIN [VANDF]
• FIDAXOMICIN [WHO-DD]
• CHEMBL1255800
• SCHEMBL10000818
• Fidaxomicin, >=98% (HPLC)
• GTPL10909
• A07AA12
• FIDAXOMICIN [ORANGE BOOK]
• DTXCID801474599
• FI8
• AKOS040758974
• DB08874
• 56645-60-4
• F1216
• OPT-80;PAR-101;Clostomicin B1;Tiacumicin B
• EN300-21995976
• Q5446672
• (3E,5E,8S,9E,11S,12R,13E,15E,18S)-3-(((6-Deoxy-4-O-(3,5-dichloro-2-ethyl-4,6-dihydroxybenzoyl)-2-O-methyl-beta-D-mannopyranosyl)oxy)methyl)-12-((6-deoxy-5-C-methyl-4-O-(2-methylpropanoyl)-beta-D-lyxo-hexopyranosyl)oxy)-11-ethyl-8-hydroxy-18-((1R)-1-hydroxyethyl)-9,13,15-trimethyloxacyclooctadeca-3,5,9,13,15-pentaen-2-one
• [(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

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	99.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.32%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.92%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.13%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.12%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	94.83%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.98%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.49%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.00%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.60%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.07%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.81%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.57%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.06%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.00%	97.36%
CHEMBL4208	P20618	Proteasome component C5	85.00%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.64%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.24%	90.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.99%	96.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.92%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.23%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	82.11%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.09%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10034073
• LOTUS: LTS0216364
• wikiData: Q5446672