Bafilomycin F

Details

• Internal ID: f46f4668-c7cf-4383-bece-cf69885aca74
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,6S)-6-[2-[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,9S,10S,11R)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
• SMILES (Canonical): CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)CC3C(=O)NC(CS3)C(=O)O)O)O)OC)C
• SMILES (Isomeric): C[C@H]1CC(=CC=C[C@@H]([C@H](OC(=O)C(=CC(=C[C@H]([C@H]1O)C)C)OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)C[C@H]3C(=O)N[C@@H](CS3)C(=O)O)O)O)OC)C
• InChI: InChI=1S/C42H65NO13S/c1-21(2)37-26(7)32(54-34(44)18-33-39(47)43-29(20-57-33)40(48)49)19-42(51,56-37)28(9)36(46)27(8)38-30(52-10)14-12-13-22(3)15-24(5)35(45)25(6)16-23(4)17-31(53-11)41(50)55-38/h12-14,16-17,21,24-30,32-33,35-38,45-46,51H,15,18-20H2,1-11H3,(H,43,47)(H,48,49)/t24-,25+,26-,27-,28-,29-,30-,32+,33-,35-,36+,37+,38+,42+/m0/s1
• InChI Key: QUPRHGPFIADXHP-WUOZHUFPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₅NO₁₃S
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.41766230 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 6.00

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.33%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.66%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	93.48%	95.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.95%	97.25%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.36%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.40%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.70%	91.71%
CHEMBL2535	P11166	Glucose transporter	86.74%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.63%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.26%	97.33%
CHEMBL1902	P62942	FK506-binding protein 1A	85.24%	97.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.82%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.27%	93.56%
CHEMBL4208	P20618	Proteasome component C5	83.70%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.46%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.46%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.44%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.18%	91.19%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.81%	94.97%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.66%	94.80%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.27%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.72%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.59%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.46%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586416
• LOTUS: LTS0091744
• wikiData: Q77506011