methyl (1S,3S,7S,8R,10S,11R,12S,13S,14S,19R)-12-acetyloxy-14-(furan-3-yl)-10-hydroxy-6,6,13,19-tetramethyl-18-methylidene-5,16-dioxo-2,9,15-trioxapentacyclo[9.6.1.13,7.01,13.010,19]nonadecane-8-carboxylate
| Internal ID | 06c3c0ef-d4a8-48ab-99a0-b37abe2f8daf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl (1S,3S,7S,8R,10S,11R,12S,13S,14S,19R)-12-acetyloxy-14-(furan-3-yl)-10-hydroxy-6,6,13,19-tetramethyl-18-methylidene-5,16-dioxo-2,9,15-trioxapentacyclo[9.6.1.13,7.01,13.010,19]nonadecane-8-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O11/c1-13-19-23(37-14(2)30)27(6)22(15-8-9-36-12-15)38-18(32)11-28(13,27)39-17-10-16(31)25(3,4)21-20(24(33)35-7)40-29(19,34)26(17,21)5/h8-9,12,17,19-23,34H,1,10-11H2,2-7H3/t17-,19+,20+,21-,22-,23-,26-,27+,28-,29-/m0/s1 |
| InChI Key | MHOQEXWYNCQXCQ-RJHAOQRPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34O11 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3S,7S,8R,10S,11R,12S,13S,14S,19R)-12-acetyloxy-14-(furan-3-yl)-10-hydroxy-6,6,13,19-tetramethyl-18-methylidene-5,16-dioxo-2,9,15-trioxapentacyclo[9.6.1.13,7.01,13.010,19]nonadecane-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c485ca00-8538-11ee-86fe-c744cabfcf62.jpg "2D Structure of methyl (1S,3S,7S,8R,10S,11R,12S,13S,14S,19R)-12-acetyloxy-14-(furan-3-yl)-10-hydroxy-6,6,13,19-tetramethyl-18-methylidene-5,16-dioxo-2,9,15-trioxapentacyclo[9.6.1.13,7.01,13.010,19]nonadecane-8-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 | 99.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.20% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.67% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.16% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.30% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.18% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.65% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
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.
| Heynea trijuga |
| PubChem | 163039729 |
| LOTUS | LTS0210497 |
| wikiData | Q105163911 |