[(1S,2R,3R,5R,10S,11R,12R,15R,16R)-10-acetyloxy-16-[(2S)-2-[(2R)-3,3-dimethyloxiran-2-yl]-5-oxo-2H-furan-4-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadecan-3-yl] acetate
| Internal ID | f8ea6cae-d4dd-4112-bcd8-cd8913f48642 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,3R,5R,10S,11R,12R,15R,16R)-10-acetyloxy-16-[(2S)-2-[(2R)-3,3-dimethyloxiran-2-yl]-5-oxo-2H-furan-4-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadecan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O9/c1-17(35)39-24-15-26(37)42-29(3,4)23-14-25(40-18(2)36)32(8)22(31(23,24)7)10-11-33-16-34(32,33)12-9-20(33)19-13-21(41-28(19)38)27-30(5,6)43-27/h13,20-25,27H,9-12,14-16H2,1-8H3/t20-,21-,22+,23-,24-,25+,27+,31+,32-,33+,34+/m0/s1 |
| InChI Key | NWOGYGDHFHDTKJ-MLUCLSPBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H46O9 |
| Molecular Weight | 598.70 g/mol |
| Exact Mass | 598.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,10S,11R,12R,15R,16R)-10-acetyloxy-16-[(2S)-2-[(2R)-3,3-dimethyloxiran-2-yl]-5-oxo-2H-furan-4-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/22ca0f20-8641-11ee-9675-1dc02667f54a.jpg "2D Structure of [(1S,2R,3R,5R,10S,11R,12R,15R,16R)-10-acetyloxy-16-[(2S)-2-[(2R)-3,3-dimethyloxiran-2-yl]-5-oxo-2H-furan-4-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadecan-3-yl] 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 | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.81% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.68% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.53% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.14% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.33% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.85% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 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.
| Simarouba amara |
| PubChem | 163073289 |
| LOTUS | LTS0083030 |
| wikiData | Q105186721 |