(E,6R)-6-methyl-8-[(1S,4E,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid
| Internal ID | d37ccfd8-88d9-417b-b593-67c3bb32db56 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (E,6R)-6-methyl-8-[(1S,4E,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H66O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-13,16,19-20,22,24-27,30,32-43,46-49,53H,5,7,14-15,17-18,21,23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,22-16+,24-13+,31-27+/t30-,32-,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,46+,47+/m1/s1 |
| InChI Key | OTABDKFPJQZJRD-GMDNPRRPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H66O11 |
| Molecular Weight | 807.00 g/mol |
| Exact Mass | 806.46051292 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (E,6R)-6-methyl-8-[(1S,4E,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b25e1e50-8411-11ee-b378-2d1d1ced21f4.jpg "2D Structure of (E,6R)-6-methyl-8-[(1S,4E,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.21% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.10% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.94% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.62% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.25% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.76% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.93% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.57% | 97.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.47% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.97% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.89% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.44% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.34% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.44% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.34% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.59% | 98.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.53% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14263066 |
| LOTUS | LTS0113270 |
| wikiData | Q105199439 |