[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2S)-2-methylbutanoate
| Internal ID | 7c8fca20-4eb8-4fdd-9743-ce11faee4b74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O12/c1-10-19(4)28(40)47-29-31(5,6)22(15-24(37)43-9)33(8)21-11-13-32(7)23(16-25(38)45-26(32)20-12-14-44-17-20)34(21)30(46-27(39)18(2)3)35(29,41)36(33,42)48-34/h12,14,17-19,21-23,26,29-30,41-42H,10-11,13,15-16H2,1-9H3/t19-,21+,22-,23+,26-,29-,30-,32+,33+,34+,35-,36+/m0/s1 |
| InChI Key | FYBBXQFDHREXPF-GOIXFIAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H50O12 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a05def50-8842-11ee-b98c-f56331890a1d.jpg "2D Structure of [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2S)-2-methylbutanoate")
| 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 | 96.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.92% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 91.88% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.70% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.86% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.31% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.94% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.53% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.70% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.62% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.58% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.15% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.29% | 94.00% |
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.
| Xylocarpus rumphii |
| PubChem | 46919682 |
| LOTUS | LTS0027474 |
| wikiData | Q105004388 |