[5,11,16-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-9-yl] benzoate
| Internal ID | c6ac154d-fa73-435d-a829-10735baf37c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [5,11,16-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-9-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)C)C)OC(=O)C6=CC=CC=C6)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)C)C)OC(=O)C6=CC=CC=C6)O |
| InChI | InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-39(37(5,6)47)30(21)31(44)33(51-35(45)25-14-10-8-11-15-25)38(7)28(50-23(3)42)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 | AFACRWFCMRQXCN-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 [5,11,16-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-9-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c27c0d0-85b5-11ee-bf08-6dd29e8899a7.jpg "2D Structure of [5,11,16-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-9-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 | 97.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.94% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.34% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.77% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.53% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.94% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.93% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.69% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.70% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.12% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.88% | 89.44% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.80% | 94.08% |
| 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 | 80.30% | 100.00% |
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 wallichiana |
| Taxus wallichiana var. chinensis |
| PubChem | 74347070 |
| LOTUS | LTS0072098 |
| wikiData | Q104910837 |