9-Deacetyltaxinine E
| Internal ID | c1d20ece-2946-4401-93da-7aa0ae35717d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-triacetyloxy-9-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)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O)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)30(19)31(42-22(4)37)25-18-27(41-21(3)36)20(2)29(34(25,6)7)32(33(35)40)43-23(5)38/h9-15,25-27,30-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1 |
| InChI Key | MNKBCBWUAFDXSP-JVJUJCKXSA-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 |
| 9-Deacetyltaxinine E |
| [(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-Triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| AKOS040761290 |
| 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 | 98.77% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.61% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.29% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.79% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.37% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.27% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.26% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.60% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.64% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.85% | 92.97% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.69% | 89.44% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.89% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 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 canadensis |
| PubChem | 10507927 |
| LOTUS | LTS0223483 |
| wikiData | Q105168417 |