[17-(Furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
| Internal ID | d6adaed2-9701-4878-85fd-28e84a04ed4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CCC4C5=COC=C5)C)C)OC(=O)C6=CC=CC=C6)C |
| SMILES (Isomeric) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CCC4C5=COC=C5)C)C)OC(=O)C6=CC=CC=C6)C |
| InChI | InChI=1S/C33H38O4/c1-30(2)26-19-28(37-29(35)21-9-7-6-8-10-21)33(5)24-12-11-23(22-15-18-36-20-22)31(24,3)16-13-25(33)32(26,4)17-14-27(30)34/h6-10,12,14-15,17-18,20,23,25-26,28H,11,13,16,19H2,1-5H3 |
| InChI Key | VNLNOVUTBGMAAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of [17-(Furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c7289dc0-8581-11ee-b196-edd957946816.jpg "2D Structure of [17-(Furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.62% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.22% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.88% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.45% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.28% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.06% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.32% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 88.03% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.89% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.03% | 97.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.68% | 81.11% |
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 | 13875744 |
| LOTUS | LTS0123794 |
| wikiData | Q105289708 |