[(1S,2R,4S,6S,7S,10R,11R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
| Internal ID | fc472af5-e9c5-415a-af73-53e9f8cecabe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,6S,7S,10R,11R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)C(C5(CC3)C)C6=COC=C6)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C |
| InChI | InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18-,20-,21-,23-,25-,26+,27+,28-/m1/s1 |
| InChI Key | NEYCGDYQBQONFC-MNJRQQIZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O6 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 86.10 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,6S,7S,10R,11R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c5c551f0-8469-11ee-8ece-7f3172e9dcb4.jpg "2D Structure of [(1S,2R,4S,6S,7S,10R,11R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.05% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.53% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.26% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.86% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.81% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.78% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.62% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.22% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.96% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.21% | 92.62% |
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 |
| Carapa guianensis |
| PubChem | 162918748 |
| LOTUS | LTS0092954 |
| wikiData | Q105178279 |