[7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate
| Internal ID | b3a56c3e-5828-4d82-a6da-8bb090f095f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)OC(=O)C7=CC=CC=C7)C |
| SMILES (Isomeric) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)OC(=O)C7=CC=CC=C7)C |
| InChI | InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3 |
| InChI Key | FJGQKVDLYYRRKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36O7 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0bbf7e50-85ae-11ee-95e4-4129bc8f32b4.jpg "2D Structure of [7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.20% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.90% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.47% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.98% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.15% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.47% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.20% | 83.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.02% | 81.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.98% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.36% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 84.82% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.61% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
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 |
| PubChem | 75971891 |
| LOTUS | LTS0077241 |
| wikiData | Q104996053 |