methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
| Internal ID | 07bf7b2d-a344-4a58-b506-afb8893fb4e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h8,10,12-18,26-28H,5-7H2,1-4H3/t8-,10-,12+,13?,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 |
| InChI Key | NDDFRFSLRCNKKG-LNLPDNRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O11 |
| Molecular Weight | 482.50 g/mol |
| Exact Mass | 482.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1b350030-82ba-11ee-a54b-efef4573522a.jpg "2D Structure of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate")
| 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 | 98.14% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.88% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.08% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.77% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.48% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.66% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.01% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.81% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.22% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.82% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.69% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.58% | 94.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.09% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.19% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.23% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.31% | 82.69% |
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 |
| Neltuma juliflora |
| PubChem | 101600139 |
| LOTUS | LTS0094133 |
| wikiData | Q105136100 |