Oligomycin A, 26-hydroxy-28-oxo-

Details

• Internal ID: b750f833-870d-4e33-99a9-730d44148bf3
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28R,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
• SMILES (Canonical): CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)(C)O)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
• SMILES (Isomeric): CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)(C)O)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
• InChI: InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,37+,39+,40-,42+,43+,44+,45-/m0/s1
• InChI Key: UWEZMQMMPORRMH-BOCHHXLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₃
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.49729235 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 4.90

Synonyms

• Oligomycin-E
• 110231-34-0
• Oligomycin A, 26-hydroxy-28-oxo-
• PP57Q9V95Y
• RefChem:168142
• (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28R,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
• UNII-PP57Q9V95Y
• SCHEMBL30392382
• HY-125300
• CS-0090283
• Q27286688

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
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.52%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	95.32%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.65%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.23%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.91%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.70%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.52%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.22%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.61%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.14%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.00%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.37%	97.14%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.80%	92.78%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.93%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.64%	95.89%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.38%	87.67%
CHEMBL230	P35354	Cyclooxygenase-2	81.21%	89.63%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.15%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.01%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76960166
• LOTUS: LTS0218310
• wikiData: Q27286688