(4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 3-ethyl-3-hydroxy-4-methylpentanoate
| Internal ID | 00f0068b-4445-4130-8569-bb7e1af980a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 3-ethyl-3-hydroxy-4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O10/c1-7-26(34,12(2)3)10-18(30)38-20-19-14(5)21(31)28(35)24-25(6)15(13(4)8-16(29)22(25)32)9-17(37-23(20)33)27(19,24)11-36-28/h8,12,14-15,17,19-22,24,31-32,34-35H,7,9-11H2,1-6H3 |
| InChI Key | YYFUPACSPMCQHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O10 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.00 |
| NSC676836 |
| (trihydroxy-trimethyl-dioxo-[?]yl) 3-ethyl-3-hydroxy-4-methyl-pentanoate |
| Pentanoic acid, 3-ethyl-3-hydroxy-4-methyl-, 11,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester |
![2D Structure of (4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 3-ethyl-3-hydroxy-4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a141f3f0-8721-11ee-ba2b-1b5b56e1c3a1.jpg "2D Structure of (4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 3-ethyl-3-hydroxy-4-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.17% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.93% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.07% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.34% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.89% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.61% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.35% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.43% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.26% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.88% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.60% | 97.28% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.32% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.24% | 96.90% |
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.
| Castela polyandra |
| PubChem | 496023 |
| LOTUS | LTS0206182 |
| wikiData | Q104403421 |