[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
| Internal ID | 46c0b9c8-c58d-409d-acc2-7cce6864b99d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1 |
| InChI Key | CVFZKEUWSYMHJD-GNTKXLQWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H58O13 |
| Molecular Weight | 722.90 g/mol |
| Exact Mass | 722.38774190 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/54e11440-8548-11ee-8048-1d6145a1ca04.jpg "2D Structure of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.99% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.75% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.55% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.50% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.41% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.22% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.63% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.00% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.24% | 92.62% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.46% | 86.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.42% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.04% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.03% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.49% | 94.33% |
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 | 163190868 |
| LOTUS | LTS0068648 |
| wikiData | Q104970726 |