[6-(Furan-3-yl)-13-hydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylbutanoate
| Internal ID | 3de60c19-7ee3-443c-add7-fa5955c7fa67 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [6-(furan-3-yl)-13-hydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC5=C4C(=O)C2(C3OC(=O)C(C)C)O)C6=COC=C6)C)C)C(C(=O)OC)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC5=C4C(=O)C2(C3OC(=O)C(C)C)O)C6=COC=C6)C)C)C(C(=O)OC)O)C |
| InChI | InChI=1S/C36H46O12/c1-9-18(4)29(41)48-35-16-33(6)25(24(38)30(42)44-8)34(35,7)20-10-12-32(5)21(14-22(37)46-27(32)19-11-13-45-15-19)23(20)26(39)36(35,43)31(33)47-28(40)17(2)3/h11,13,15,17-18,20,24-25,27,31,38,43H,9-10,12,14,16H2,1-8H3 |
| InChI Key | UBIMVMXJRZDHMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O12 |
| Molecular Weight | 670.70 g/mol |
| Exact Mass | 670.29892690 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [6-(Furan-3-yl)-13-hydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/01735520-867e-11ee-b26f-c11d68935218.jpg "2D Structure of [6-(Furan-3-yl)-13-hydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.54% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.66% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.11% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.07% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.50% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.34% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.35% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.13% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.66% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.55% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.18% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.96% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.95% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.16% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.54% | 92.50% |
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 moluccensis |
| PubChem | 75033997 |
| LOTUS | LTS0070164 |
| wikiData | Q105269301 |