[17-(3-furyl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | d0567190-8589-455c-9376-765d26caacda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)C(C4(CC3)C)C5=COC=C5)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)C(C4(CC3)C)C5=COC=C5)C)C)(C)C |
| InChI | InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3 |
| InChI Key | KWAMDQVQFVBEAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O5 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 73.60 Ų |
| XlogP | 4.80 |
| NSC629598 |
| 26241-51-0 |
| SCHEMBL19588462 |
| 17-(3-Furyl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate |
| [17-(3-furyl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
![2D Structure of [17-(3-furyl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/35f5a500-857a-11ee-bf48-3de0ef230476.jpg "2D Structure of [17-(3-furyl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.94% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.90% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.88% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.18% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.71% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.04% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.85% | 97.28% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.65% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.09% | 93.04% |
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.
| Azadirachta indica |
| Cedrela odorata |
| Chisocheton cumingianus subsp. balansae |
| Xylocarpus granatum |
| PubChem | 500060 |
| LOTUS | LTS0050379 |
| wikiData | Q104170647 |