[(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
| Internal ID | cecda7dd-16cc-46b5-9e45-6d5b0fd44637 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)O |
| SMILES (Isomeric) | CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O |
| InChI | InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3/b20-13+/t21-,22-,23-,24-,25-,27-,28+,29+,33-/m0/s1 |
| InChI Key | ONNIMFBTDSHYJD-SZNYQVOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45NO9 |
| Molecular Weight | 599.70 g/mol |
| Exact Mass | 599.30943201 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c1317a60-86e6-11ee-9826-a5200b4dbb48.jpg "2D Structure of [(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.58% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.70% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.87% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.68% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.39% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.47% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.29% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.85% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 86.20% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.39% | 89.44% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.08% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
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 baccata |
| Taxus cuspidata |
| PubChem | 5321700 |
| LOTUS | LTS0221462 |
| wikiData | Q105194964 |