[16-Acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
| Internal ID | a1c30ce1-13da-4ba4-be50-47be0821925d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O |
| InChI | InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3 |
| InChI Key | IZPGQOGNFFVNFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O12 |
| Molecular Weight | 604.60 g/mol |
| Exact Mass | 604.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -1.00 |
| 220935-39-7 |
| [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.0^{3,7.0^{13,16]hexadec-6-en-2-yl] benzoate |
![2D Structure of [16-Acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e0ae7f80-8569-11ee-b198-f5b8c3471aae.jpg "2D Structure of [16-Acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-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 | 97.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.02% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.81% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.51% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 91.43% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.97% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.53% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.26% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.75% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.56% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.63% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.18% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.21% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.79% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.11% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
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 mairei |
| Taxus wallichiana |
| PubChem | 85294141 |
| LOTUS | LTS0127092 |
| wikiData | Q105123359 |