[(1S,2R,4R,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
| Internal ID | 4ff8db4a-14be-4298-9b50-05084eec4148 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4R,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-14-oxo-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)CC(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[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C |
| InChI | InChI=1S/C28H36O5/c1-16(29)32-22-14-20-24(2,3)21(30)8-10-25(20,4)19-7-11-26(5)18(17-9-12-31-15-17)13-23-28(26,33-23)27(19,22)6/h8-10,12,15,18-20,22-23H,7,11,13-14H2,1-6H3/t18-,19+,20-,22+,23+,25+,26-,27-,28+/m0/s1 |
| InChI Key | NLMNREAYBMUJOI-KHMKPYNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 69.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5a98f6b0-85a0-11ee-a8ad-e14c9a1725b1.jpg "2D Structure of [(1S,2R,4R,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-14-oxo-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 | 96.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.73% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.96% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.86% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.19% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.70% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.67% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.18% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.34% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.44% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.20% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.37% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.19% | 98.95% |
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 |
| Entandrophragma delevoyi |
| Melia azedarach |
| PubChem | 101280240 |
| LOTUS | LTS0025640 |
| wikiData | Q105181442 |