(1S,6S,7E,8S,15R,16S,17R,18R)-7-ethylidene-17-hydroxy-15,18-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13-trioxatricyclo[14.2.1.06,11]nonadec-10-ene-4,12-dione
| Internal ID | 56339127-c809-43bd-b5fc-bd024b1dd82b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,6S,7E,8S,15R,16S,17R,18R)-7-ethylidene-17-hydroxy-15,18-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13-trioxatricyclo[14.2.1.06,11]nonadec-10-ene-4,12-dione |
| SMILES (Canonical) | CC=C1C2CC(=O)OCC3CC(C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)C(C3C)O |
| SMILES (Isomeric) | C/C=C/1\[C@@H]2CC(=O)OC[C@H]3C[C@@H]([C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H]([C@@H]3C)O |
| InChI | InChI=1S/C26H38O12/c1-4-14-16-6-19(28)34-9-13-5-15(20(29)12(13)3)11(2)8-35-24(33)17(16)10-36-25(14)38-26-23(32)22(31)21(30)18(7-27)37-26/h4,10-13,15-16,18,20-23,25-27,29-32H,5-9H2,1-3H3/b14-4+/t11-,12+,13+,15-,16-,18+,20+,21+,22-,23+,25-,26-/m0/s1 |
| InChI Key | UYSMLKGXZWICKU-MXDSJKIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O12 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (1S,6S,7E,8S,15R,16S,17R,18R)-7-ethylidene-17-hydroxy-15,18-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13-trioxatricyclo[14.2.1.06,11]nonadec-10-ene-4,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a0d60be0-83ff-11ee-b169-83182f45e285.jpg "2D Structure of (1S,6S,7E,8S,15R,16S,17R,18R)-7-ethylidene-17-hydroxy-15,18-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9,13-trioxatricyclo[14.2.1.06,11]nonadec-10-ene-4,12-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.85% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.32% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.37% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.28% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.93% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.18% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.04% | 94.45% |
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.
| Jasminum nudiflorum |
| PubChem | 163190471 |
| LOTUS | LTS0051471 |
| wikiData | Q105281918 |