8-Ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione
| Internal ID | ea641776-2e15-4f1f-9ee1-3d0af93eb04f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione |
| SMILES (Canonical) | CC=C1C2CC(=O)OCC3C(C(CC3C(C)CO)OC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC=C1C2CC(=O)OCC3C(C(CC3C(C)CO)OC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3 |
| InChI Key | NRVMCZSNPIHCNL-UHFFFAOYSA-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 |
| 8-Ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione |
| 30164-93-3 |
| CHEBI:182005 |
![2D Structure of 8-Ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46282da0-8606-11ee-8794-8b579b0f40bb.jpg "2D Structure of 8-Ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.93% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.85% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.16% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.54% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.13% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.94% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 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.
| Jasminum mesnyi |
| PubChem | 74184102 |
| LOTUS | LTS0209449 |
| wikiData | Q105184833 |