[(1S,2R,4R,6S,7S,10R,11R,17R,18S)-18-acetyloxy-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-17-yl] acetate
| Internal ID | 9159fc24-10ed-4995-80f4-9e48c6f58a42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4R,6S,7S,10R,11R,17R,18S)-18-acetyloxy-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-17-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C(=O)C=CC2(C3CCC4(C(CC5C4(C3(C1OC(=O)C)C)O5)C6=COC=C6)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]([C@@]2([C@H](CC[C@@]3([C@]24[C@H](O4)C[C@H]3C5=COC=C5)C)[C@@]6(C1C(C(=O)C=C6)(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C30H38O7/c1-16(31)35-23-24-26(3,4)21(33)9-11-27(24,5)20-8-12-28(6)19(18-10-13-34-15-18)14-22-30(28,37-22)29(20,7)25(23)36-17(2)32/h9-11,13,15,19-20,22-25H,8,12,14H2,1-7H3/t19-,20+,22+,23+,24?,25+,27+,28-,29-,30+/m0/s1 |
| InChI Key | YRWFEWXMUWMULD-PIDWSIFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O7 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,6S,7S,10R,11R,17R,18S)-18-acetyloxy-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-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1650a450-8533-11ee-82a5-a7192d3d5317.jpg "2D Structure of [(1S,2R,4R,6S,7S,10R,11R,17R,18S)-18-acetyloxy-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-17-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.28% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.66% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.53% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.25% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.52% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.84% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.40% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.89% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
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.
| Cedrela odorata |
| PubChem | 163188559 |
| LOTUS | LTS0167898 |
| wikiData | Q105353176 |