[5,9,16-Triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
| Internal ID | 0922bbff-423b-425c-a63a-a66ed5c4e984 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [5,9,16-triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)O |
| InChI | InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-39(37(5,6)47)30(21)31(44)33(50-23(3)42)38(7)28(51-35(45)25-14-10-8-11-15-25)18-29-40(20-48-29,53-24(4)43)32(38)34(39)52-36(46)26-16-12-9-13-17-26/h8-17,27-29,31-34,44,47H,18-20H2,1-7H3 |
| InChI Key | CIBPUQCKJURRRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46O13 |
| Molecular Weight | 734.80 g/mol |
| Exact Mass | 734.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [5,9,16-Triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/468a2e60-8602-11ee-a4f1-c703a574f436.jpg "2D Structure of [5,9,16-Triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.48% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.30% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.68% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.49% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.74% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.56% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.14% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.80% | 87.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.78% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.75% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.55% | 89.44% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.27% | 83.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.51% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.37% | 97.25% |
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 | 162992072 |
| LOTUS | LTS0072166 |
| wikiData | Q104959598 |