10,15,16-Trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
| Internal ID | 3c83ac98-4f77-46ae-9c22-6ce073db39dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O11/c1-9(2)5-14(27)36-17-19-24-8-34-25(19,22(32)33)20(30)16(29)18(24)23(4)7-12(26)15(28)10(3)11(23)6-13(24)35-21(17)31/h9,11,13,16-20,28-30H,5-8H2,1-4H3,(H,32,33) |
| InChI Key | COWHTTGEYSMEQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O11 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 10,15,16-Trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b7d8a220-852f-11ee-b78e-5d72b44f0a7f.jpg "2D Structure of 10,15,16-Trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.33% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.90% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.09% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.76% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.89% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.27% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.15% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.11% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.62% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.44% | 97.79% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.03% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.50% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.33% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.13% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.95% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.42% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.84% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.00% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.30% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.88% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.71% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.30% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.02% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.14% | 97.47% |
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.
| Brucea javanica |
| PubChem | 74080986 |
| LOTUS | LTS0226642 |
| wikiData | Q104967342 |