[(3S,3aR,4S,6S,7S,8S)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
| Internal ID | e0c17ea7-6754-4371-9f7b-f7e7213fb960 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,6S,7S,8S)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-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/C31H44O12/c1-10-12-20(33)39-19-14-29(8,43-18(7)32)23-22(26-31(19,38)30(9,37)28(36)42-26)17(6)24(41-27(35)16(5)11-2)25(23)40-21(34)13-15(3)4/h11,15,19,23-26,37-38H,10,12-14H2,1-9H3/b16-11-/t19-,23?,24-,25-,26?,29-,30+,31+/m0/s1 |
| InChI Key | UKLAWFSAVWIZMY-ZLORGZCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O12 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,6S,7S,8S)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-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/2023/11/33b7b5a0-8697-11ee-9193-fda3fcef271e.jpg "2D Structure of [(3S,3aR,4S,6S,7S,8S)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-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 | 97.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.10% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.64% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.08% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.53% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.93% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.39% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.14% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.46% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.41% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.79% | 95.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.62% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.26% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.25% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.96% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.02% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.46% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.11% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.71% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.38% | 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.
To see more specific details click the taxa you are interested in.
| Thapsia garganica |
| PubChem | 102157435 |
| LOTUS | LTS0066997 |
| wikiData | Q105274646 |