[(1S,3R,4S,5S,7S,8S,10R,11R,12S,13S,16S,17R)-16-acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate
| Internal ID | 100e3645-a533-4fb1-bc05-88066ee549e2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,3R,4S,5S,7S,8S,10R,11R,12S,13S,16S,17R)-16-acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O15/c1-14(2)24(37)46-19-20(36)28(4,5)17(11-18(35)42-8)29(6)22(19)48-33-23(45-15(3)34)25(38)47-21(16-9-10-43-12-16)30(33,7)27(40)32(41,26(29)39)31(33)13-44-31/h9-10,12,14,17,19-23,27,36,40-41H,11,13H2,1-8H3/t17-,19-,20+,21-,22-,23+,27+,29-,30+,31+,32+,33+/m0/s1 |
| InChI Key | VQMHGKUJFHWZLU-UVEDSJCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42O15 |
| Molecular Weight | 678.70 g/mol |
| Exact Mass | 678.25237063 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,5S,7S,8S,10R,11R,12S,13S,16S,17R)-16-acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c3886f00-87f5-11ee-b69e-5d16db3eb968.jpg "2D Structure of [(1S,3R,4S,5S,7S,8S,10R,11R,12S,13S,16S,17R)-16-acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate")
| 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 | 99.65% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.81% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.33% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.55% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.19% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.85% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.06% | 97.79% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.87% | 89.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.30% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.07% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.88% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
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.
| Ekebergia capensis |
| PubChem | 163026657 |
| LOTUS | LTS0046321 |
| wikiData | Q105291371 |