(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(furan-3-yl)-4,12,19,21-tetrahydroxy-5,11,15-trimethyl-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosane-3,16-dione
| Internal ID | 9fcef362-f2fe-4a1b-a460-28513f6ba4a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(furan-3-yl)-4,12,19,21-tetrahydroxy-5,11,15-trimethyl-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosane-3,16-dione |
| SMILES (Canonical) | CC12C(CC3C1(O3)C4(C(CC5C6(C(CC(C5(C4C(=O)C2O)COC6=O)O)O)C)O)C)C7=COC=C7 |
| SMILES (Isomeric) | C[C@]12[C@@H](C[C@@H]3[C@]1(O3)[C@@]4([C@@H](C[C@H]5[C@@]6([C@@H](C[C@@H]([C@@]5([C@H]4C(=O)[C@@H]2O)COC6=O)O)O)C)O)C)C7=COC=C7 |
| InChI | InChI=1S/C26H32O9/c1-22-13-7-15(28)24(3)19(25(13,10-34-21(22)32)16(29)8-14(22)27)18(30)20(31)23(2)12(11-4-5-33-9-11)6-17-26(23,24)35-17/h4-5,9,12-17,19-20,27-29,31H,6-8,10H2,1-3H3/t12-,13-,14+,15+,16-,17+,19-,20-,22+,23+,24+,25+,26+/m0/s1 |
| InChI Key | ASKMQWNFJCKQFN-FBCSBBLUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O9 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(furan-3-yl)-4,12,19,21-tetrahydroxy-5,11,15-trimethyl-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosane-3,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6ebe9670-86da-11ee-baab-557721f59082.jpg "2D Structure of (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(furan-3-yl)-4,12,19,21-tetrahydroxy-5,11,15-trimethyl-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosane-3,16-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.58% | 92.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.91% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.78% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.46% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
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.
| Melia azedarach |
| PubChem | 46210047 |
| LOTUS | LTS0100189 |
| wikiData | Q104917906 |