[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
| Internal ID | 4b606129-de9e-4bcf-a5f8-58d8be635cb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O12/c1-9-32(5,6)44-15-23-27(38)28(39)29(40)31(45-23)46-30-25-21(17(2)14-43-19(4)35)12-24(36)33(25,7)13-22-20(18(3)26(30)37)10-11-34(22,41)16-42-8/h9,13,17-18,20,23-24,26-31,36-41H,1,10-12,14-16H2,2-8H3/b22-13+/t17-,18-,20+,23-,24+,26-,27-,28+,29-,30-,31-,33+,34+/m1/s1 |
| InChI Key | WLGOTKHQOLQBMN-MISKHZIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H54O12 |
| Molecular Weight | 654.80 g/mol |
| Exact Mass | 654.36152715 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3d289b30-85fc-11ee-af2c-3ff0f7a773c0.jpg "2D Structure of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate")
| 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 | 98.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.49% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.45% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.77% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.74% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.57% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.28% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.19% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.53% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.41% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.19% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.76% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 163071357 |
| LOTUS | LTS0208911 |
| wikiData | Q105307953 |