[(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
| Internal ID | 6abdeda8-f747-49b2-aa31-58bb707fe898 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)O)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)29(19)31(40)25-18-27(41-21(3)36)20(2)30(34(25,6)7)32(42-22(4)37)33(35)43-23(5)38/h9-15,25-27,29,31-33,40H,1,16-18H2,2-8H3/b15-14+/t25?,26-,27-,29-,31+,32+,33-,35+/m0/s1 |
| InChI Key | NQINDQGQJLIYFL-FIZZLDPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O9 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bd59e2e0-864a-11ee-8177-f76f77e105f1.jpg "2D Structure of [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.77% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.34% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.37% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.73% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.54% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.48% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.27% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.16% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.26% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.24% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.33% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.14% | 96.25% |
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 canadensis |
| Taxus cuspidata |
| Taxus mairei |
| PubChem | 5321690 |
| LOTUS | LTS0130061 |
| wikiData | Q105183893 |