(1R,4S,5'S,6S,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-12,21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
| Internal ID | 880aa5c6-1d33-445b-afa5-df3fe56ddfa7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1R,4S,5'S,6S,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-12,21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O8/c1-6-26-18(2)12-13-31(40-26)16-24-15-23(39-31)11-10-20(4)27(33)19(3)8-7-9-22-17-37-29-28(34)21(5)14-25(30(35)38-24)32(22,29)36/h7-10,14,18-19,23-29,33-34,36H,6,11-13,15-17H2,1-5H3/b8-7+,20-10+,22-9+/t18-,19-,23+,24-,25-,26+,27+,28+,29+,31-,32+/m0/s1 |
| InChI Key | OPKXKFGKQPXWIH-SUVCCIPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5'S,6S,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-12,21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e1c60080-85ba-11ee-bf16-25efa8a5eac9.jpg "2D Structure of (1R,4S,5'S,6S,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-12,21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.04% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.70% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.95% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.85% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.49% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.25% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.03% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.90% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.07% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.66% | 86.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.81% | 94.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.75% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163105412 |
| LOTUS | LTS0045084 |
| wikiData | Q105196415 |