[3-acetyloxy-16-[2-(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]nonadec-9-en-13-yl] 2-methylbut-2-enoate
| Internal ID | 01d93471-c51e-4aea-a326-f0f457383aac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [3-acetyloxy-16-[2-(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]nonadec-9-en-13-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC23CC2(CCC3C4=CC(OC4=O)C5C(O5)(C)C)C6(C1C7(C=CC(=O)OC(C7CC6OC(=O)C)(C)C)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC23CC2(CCC3C4=CC(OC4=O)C5C(O5)(C)C)C6(C1C7(C=CC(=O)OC(C7CC6OC(=O)C)(C)C)C)C |
| InChI | InChI=1S/C37H48O9/c1-10-19(2)30(40)44-24-17-36-18-37(36,14-11-22(36)21-15-23(43-31(21)41)29-33(6,7)46-29)35(9)26(42-20(3)38)16-25-32(4,5)45-27(39)12-13-34(25,8)28(24)35/h10,12-13,15,22-26,28-29H,11,14,16-18H2,1-9H3 |
| InChI Key | DPNJIAGNFYONGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H48O9 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [3-acetyloxy-16-[2-(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]nonadec-9-en-13-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/04a51460-83ec-11ee-ab4c-dd6f90d243df.jpg "2D Structure of [3-acetyloxy-16-[2-(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]nonadec-9-en-13-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.24% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.36% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.75% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.04% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.01% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.16% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.79% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.85% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.13% | 94.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.30% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.06% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.47% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.80% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
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 | 73238338 |
| LOTUS | LTS0044811 |
| wikiData | Q104986601 |