[(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4,7-bis(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
| Internal ID | e89e5f52-08b0-4882-8b60-864200197511 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4,7-bis(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O12/c1-11-17(6)28(36)42-25-18(7)23-24(26(25)41-22(35)13-16(4)5)30(9,44-19(8)33)14-20(40-21(34)12-15(2)3)32(39)27(23)43-29(37)31(32,10)38/h11-13,20,24-27,38-39H,14H2,1-10H3/b17-11-/t20-,24+,25-,26-,27-,30-,31+,32+/m1/s1 |
| InChI Key | XKJXTDRJBJNXPE-FTGCLONFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O12 |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4,7-bis(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/00780a50-86e7-11ee-846d-d5531f143217.jpg "2D Structure of [(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4,7-bis(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate")
| 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 | 94.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.30% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.90% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.79% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.71% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.06% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.02% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.77% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.32% | 94.75% |
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.
| Thapsia maxima |
| PubChem | 163037918 |
| LOTUS | LTS0111432 |
| wikiData | Q105329513 |