[(2S,3R,6R)-6-[(2S,3S,6R)-6-[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17E,19S,20S,22S,23E,27R,28R,29S,30S,31S,32R)-3-acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] (E)-5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate

Details

• Internal ID: 3eb0a1a0-f934-410d-86a1-0f0745985d8a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(2S,3R,6R)-6-[(2S,3S,6R)-6-[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17E,19S,20S,22S,23E,27R,28R,29S,30S,31S,32R)-3-acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] (E)-5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate
• SMILES (Canonical): CC1CCC=CC(CC(C(C=CC(=O)OC(C(C2C(O2)C(CC(CC(CC(CC3CC(C(C(O3)(C(C1O)O)O)O)O)OC(=O)C)O)O)O)C)C(C)C(C(C)C(C(C)C(C)OC4CCC(C(O4)C)OC5CCC(C(O5)C)OC(=O)C(C)C(C(=CC6=CC7=C(C=C6)C(=O)C=CC7=O)C)O)O)O)C)O)O
• SMILES (Isomeric): C[C@@H]1CC/C=C/[C@H](C[C@@H]([C@H](/C=C/C(=O)O[C@@H]([C@@H]([C@H]2[C@@H](O2)[C@@H](C[C@H](C[C@@H](C[C@@H](C[C@H]3C[C@H]([C@@H]([C@](O3)([C@H]([C@@H]1O)O)O)O)O)OC(=O)C)O)O)O)C)[C@@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)[C@@H](C)O[C@H]4CC[C@@H]([C@@H](O4)C)O[C@@H]5CC[C@H]([C@@H](O5)C)OC(=O)C(C)C(/C(=C/C6=CC7=C(C=C6)C(=O)C=CC7=O)/C)O)O)O)C)O)O
• InChI: InChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3/b16-14+,24-17+,37-27+/t35-,36+,38-,39+,40-,41?,42-,43+,44-,45-,48+,49-,50-,51-,52-,57-,58+,59+,60-,61+,63+,64+,65?,66+,67-,68-,69+,70-,71-,72-,73-,75-/m0/s1
• InChI Key: OKYZPPPUAQTHME-ICFZGTQFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₁₁₄O₂₇
• Molecular Weight: 1447.70 g/mol
• Exact Mass: 1446.75474836 g/mol
• Topological Polar Surface Area (TPSA): 435.00 Ų
• XlogP: 4.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL275	Q07343	Phosphodiesterase 4B	480 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.31%	91.11%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	98.94%	97.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.92%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.58%	96.77%
CHEMBL4208	P20618	Proteasome component C5	94.40%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.92%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	92.92%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.74%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.43%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.40%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.96%	97.25%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.61%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	90.03%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.95%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	88.80%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.84%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.07%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.35%	97.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.30%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.05%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.01%	85.31%
CHEMBL4072	P07858	Cathepsin B	82.56%	93.67%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.45%	94.80%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.42%	97.28%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.25%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.05%	96.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.05%	90.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.91%	96.38%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.75%	94.08%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.35%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.54%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.07%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60155232
• LOTUS: LTS0085428
• wikiData: Q75059454