[(1S,2R,4S,7S,8S,11R,12R,13S,17R,19R)-7-(furan-3-yl)-13-methoxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
| Internal ID | 3cbd21ef-530b-420d-9b09-188e0d068259 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7S,8S,11R,12R,13S,17R,19R)-7-(furan-3-yl)-13-methoxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)CC(C2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)OC)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)([C@H](CC(=O)C2(C)C)OC)C |
| InChI | InChI=1S/C29H38O8/c1-15(30)35-21-12-18-25(2,3)19(31)13-20(33-7)27(18,5)17-8-10-26(4)22(16-9-11-34-14-16)36-24(32)23-29(26,37-23)28(17,21)6/h9,11,14,17-18,20-23H,8,10,12-13H2,1-7H3/t17-,18+,20+,21-,22+,23-,26+,27-,28+,29-/m1/s1 |
| InChI Key | GCCXERNSYFSLHR-CWGLGJKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,7S,8S,11R,12R,13S,17R,19R)-7-(furan-3-yl)-13-methoxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c91cae40-847e-11ee-a433-35227170b951.jpg "2D Structure of [(1S,2R,4S,7S,8S,11R,12R,13S,17R,19R)-7-(furan-3-yl)-13-methoxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.36% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.03% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.91% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.48% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.17% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.73% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.08% | 92.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.42% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.01% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.90% | 97.14% |
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.
| Cedrela odorata |
| PubChem | 102068109 |
| LOTUS | LTS0200881 |
| wikiData | Q105006202 |