[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
| Internal ID | 32755670-75ed-41c5-880d-19454ffaeaed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)O)C(=O)OC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C/C(=C\CCC(C)(C=C)O)/C(=O)OC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C25H36O12/c1-4-24(3,32)8-5-6-12(2)21(31)35-19-13-7-9-33-22(15(13)25(11-27)20(19)37-25)36-23-18(30)17(29)16(28)14(10-26)34-23/h4,6-7,9,13-20,22-23,26-30,32H,1,5,8,10-11H2,2-3H3/b12-6+ |
| InChI Key | FKDUQAHRYHURCM-WUXMJOGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O12 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/7be26060-8569-11ee-84ac-3f213d59579c.jpg "2D Structure of [2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate")
| 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 | 97.95% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.40% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.72% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.49% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.21% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.78% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.13% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.20% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.82% | 97.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.26% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.31% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.29% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.26% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.73% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.48% | 83.57% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.14% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.08% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.25% | 94.00% |
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.
| Penstemon ambiguus |
| PubChem | 14779818 |
| LOTUS | LTS0065669 |
| wikiData | Q104996538 |