[6-[[2-Acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
| Internal ID | 42674422-de77-41d5-a625-8cee421db94a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[[2-acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(=O)C)COC3C(C(C(C(O3)C)C(C(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)O)OC)O)C |
| SMILES (Isomeric) | CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(=O)C)COC3C(C(C(C(O3)C)C(C(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)O)OC)O)C |
| InChI | InChI=1S/C53H74Cl2O18/c1-13-30-22-26(6)33(57)18-16-15-17-31(23-68-52-47(67-12)42(61)35(29(9)69-52)40(59)41(60)36-32(14-2)37(54)43(62)38(55)39(36)58)50(66)70-34(28(8)56)20-19-25(5)21-27(7)46(30)71-51-45(64)44(63)48(53(10,11)73-51)72-49(65)24(3)4/h15-17,19,21-22,24,29-30,33-35,40,42,44-48,51-52,57-59,61-64H,13-14,18,20,23H2,1-12H3 |
| InChI Key | PACCFRQWWUTQDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H74Cl2O18 |
| Molecular Weight | 1070.00 g/mol |
| Exact Mass | 1068.4252209 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [6-[[2-Acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6a139170-86d0-11ee-89a8-cdbb8f881e7e.jpg "2D Structure of [6-[[2-Acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 99.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.69% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.55% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.06% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.18% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.85% | 91.07% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.27% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 90.23% | 96.01% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.43% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.36% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.66% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.65% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.43% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.31% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.15% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.27% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.85% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.14% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.45% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.35% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.01% | 94.42% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.94% | 92.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.12% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062456 |
| LOTUS | LTS0085185 |
| wikiData | Q105250575 |