[6-(Furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate
| Internal ID | 5e89af6a-b0e3-4954-b669-8ef91bbf9c55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2(CC3(C1(C(=O)C4=C(C3(C2CC(=O)OC)C)CCC5(C4=CC(=O)OC5C6=COC=C6)C)O)OC(=O)C(C)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2(CC3(C1(C(=O)C4=C(C3(C2CC(=O)OC)C)CCC5(C4=CC(=O)OC5C6=COC=C6)C)O)OC(=O)C(C)C)C |
| InChI | InChI=1S/C36H44O11/c1-9-19(4)30(41)46-31-33(6)17-35(47-29(40)18(2)3)34(7,23(33)15-24(37)43-8)21-10-12-32(5)22(26(21)27(39)36(31,35)42)14-25(38)45-28(32)20-11-13-44-16-20/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3 |
| InChI Key | KRHBXXRHKNMCPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H44O11 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [6-(Furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bfd1d990-8624-11ee-a0dc-c95283cfb730.jpg "2D Structure of [6-(Furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.36% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.60% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.56% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.89% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.42% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.39% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.58% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.86% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.26% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.19% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.23% | 100.00% |
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 moluccensis |
| PubChem | 75150110 |
| LOTUS | LTS0128278 |
| wikiData | Q105145001 |