methyl 2-[(1R,2R,4S,5R,6S,10S,11R,12R,13S,14R,15S,17R,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
| Internal ID | 8f4e3473-81cc-40e5-ad69-17c305f379c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1R,2R,4S,5R,6S,10S,11R,12R,13S,14R,15S,17R,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H44O14/c1-16(36)45-24-11-23-33(7)21(12-25(40)43-8)31(5)15-34(33,49-19(4)39)27(29(31)46-17(2)37)30(47-18(3)38)35(23,42)22-13-26(41)48-28(32(22,24)6)20-9-10-44-14-20/h9-10,14,21-24,27-30,42H,11-13,15H2,1-8H3/t21-,22-,23+,24-,27-,28-,29+,30+,31-,32+,33+,34+,35+/m0/s1 |
| InChI Key | OCQSEGZYQFQJPG-KLCJDFQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H44O14 |
| Molecular Weight | 688.70 g/mol |
| Exact Mass | 688.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,4S,5R,6S,10S,11R,12R,13S,14R,15S,17R,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fe1d7410-8687-11ee-8abe-797b54d0630a.jpg "2D Structure of methyl 2-[(1R,2R,4S,5R,6S,10S,11R,12R,13S,14R,15S,17R,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.81% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.12% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.05% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.22% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.36% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.46% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.31% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.15% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.02% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.00% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.23% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.02% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.91% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
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 granatum |
| PubChem | 154497707 |
| LOTUS | LTS0123863 |
| wikiData | Q105189515 |