[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | 56c721da-0cc0-425d-a79f-eb308e154853 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O13/c1-16-7-9-30(3)18(5-4-6-20(30)29(16,2)10-8-17-11-21(33)40-12-17)26(38)44-27-24(36)23(35)22(34)19(43-27)13-41-28-25(37)31(39,14-32)15-42-28/h5,11,16,19-20,22-25,27-28,32,34-37,39H,4,6-10,12-15H2,1-3H3 |
| InChI Key | NNHGGCPMKXDOPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O13 |
| Molecular Weight | 626.70 g/mol |
| Exact Mass | 626.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d97b1bc0-8519-11ee-a24d-3d79e203399a.jpg "2D Structure of [6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate")
| 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 | 99.40% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.47% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.98% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.45% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.45% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.00% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.85% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.72% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.77% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.37% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.92% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.16% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.78% | 97.78% |
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.
| Casearia sylvestris |
| PubChem | 75032935 |
| LOTUS | LTS0201630 |
| wikiData | Q105182140 |