[(1'S,2S,2'S,3'R,5'S,7'S,8'R,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
| Internal ID | e9144c75-0013-4aba-9972-559d056c7c77 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1'S,2S,2'S,3'R,5'S,7'S,8'R,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O13/c1-12-19(38-13(2)30)10-29(36)26(42-17(6)34)23-21(18(35)9-20(39-14(3)31)28(23)11-37-28)24(40-15(4)32)25(41-16(5)33)22(12)27(29,7)8/h18-21,23-26,35-36H,9-11H2,1-8H3/t18-,19-,20-,21-,23+,24+,25+,26-,28-,29+/m0/s1 |
| InChI Key | FFCWRLFQIKDRNO-SNBOQGAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O13 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'R,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/71d4b5d0-861b-11ee-8c54-572c61e340ca.jpg "2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'R,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.41% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.35% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.51% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.16% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.04% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
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.
| Taxus brevifolia |
| PubChem | 162930185 |
| LOTUS | LTS0124790 |
| wikiData | Q104994357 |