[(1R,2S,3Z,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
| Internal ID | 0b9a21e5-423a-4561-9e89-60a32c3da328 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2S,3Z,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(=O)C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C |
| SMILES (Isomeric) | CC1=C2C(=O)C(=O)[C@]3(C/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C |
| InChI | InChI=1S/C37H47NO10/c1-20-28(45-21(2)39)16-26-30(46-22(3)40)15-25-19-37(7,35(44)34(43)33(20)36(26,5)6)31(47-23(4)41)18-29(25)48-32(42)17-27(38(8)9)24-13-11-10-12-14-24/h10-15,26-31H,16-19H2,1-9H3/b25-15-/t26-,27+,28-,29-,30-,31-,37-/m0/s1 |
| InChI Key | GTYRAMWEOJXFPW-GVJYVNMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H47NO10 |
| Molecular Weight | 665.80 g/mol |
| Exact Mass | 665.31999670 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3Z,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/792cf600-866a-11ee-8698-37cac803d767.jpg "2D Structure of [(1R,2S,3Z,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.00% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.25% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.61% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.64% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.29% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.08% | 95.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.69% | 95.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.30% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.24% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.42% | 99.23% |
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 cuspidata |
| PubChem | 163190116 |
| LOTUS | LTS0130303 |
| wikiData | Q105019679 |