[(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S)-9,11-diacetyloxy-13-hydroxy-3,8,12,12,15-pentamethyl-16-oxo-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate
| Internal ID | c27677dc-9034-43df-bc6c-144fe71f895f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S)-9,11-diacetyloxy-13-hydroxy-3,8,12,12,15-pentamethyl-16-oxo-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate |
| SMILES (Canonical) | CC1CC23C(C1OC(=O)C4=CC=CC=C4)C5C(O5)(C(CC(C(C(C(O2)C(C3=O)C)O)(C)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@H]5[C@](O5)([C@@H](C[C@H](C([C@H]([C@H](O2)[C@@H](C3=O)C)O)(C)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C31H40O10/c1-15-14-31-22(23(15)39-28(36)19-11-9-8-10-12-19)27-30(7,41-27)21(38-18(4)33)13-20(37-17(3)32)29(5,6)26(35)24(40-31)16(2)25(31)34/h8-12,15-16,20-24,26-27,35H,13-14H2,1-7H3/t15-,16-,20+,21+,22+,23-,24+,26-,27+,30+,31+/m0/s1 |
| InChI Key | QDVFBKSBZKWYFT-GRMMTJMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S)-9,11-diacetyloxy-13-hydroxy-3,8,12,12,15-pentamethyl-16-oxo-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d370afb0-849e-11ee-b81c-a3c5d5e02f3d.jpg "2D Structure of [(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S)-9,11-diacetyloxy-13-hydroxy-3,8,12,12,15-pentamethyl-16-oxo-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadecan-4-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.09% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.48% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.13% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.96% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.63% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.23% | 87.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.91% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.88% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.60% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.46% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.42% | 97.50% |
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.
| Euphorbia helioscopia |
| PubChem | 101586389 |
| LOTUS | LTS0022141 |
| wikiData | Q105218994 |