[2,5,9,11,16-Pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
| Internal ID | c6134770-db25-47ea-9727-28170a7b4988 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [2,5,9,11,16-pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(50-33(43)24-13-11-10-12-14-24)31(48-21(4)40)35(9)26(47-20(3)39)15-27-37(17-45-27,51-23(6)42)30(35)32(36)49-22(5)41/h10-14,25-27,29-32,44H,15-17H2,1-9H3 |
| InChI Key | OGIAPYMKNMJXRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H46O14 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [2,5,9,11,16-Pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7eafaec0-83ca-11ee-bedb-53b18573ced8.jpg "2D Structure of [2,5,9,11,16-Pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.48% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.42% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.14% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.60% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 88.25% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.07% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.13% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.63% | 81.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.61% | 82.69% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.37% | 87.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.90% | 89.44% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.88% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.04% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.30% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.85% | 92.97% |
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 baccata |
| Taxus canadensis |
| PubChem | 78384652 |
| LOTUS | LTS0110253 |
| wikiData | Q105191626 |