[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
| Internal ID | 9985eb01-0dd1-41b8-8c01-793cda6d8c53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29-,30+,31+,33+,34+,35-/m1/s1 |
| InChI Key | RDKGWOCOLMOGRF-ODZYMMNASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H42O9 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a1539b0-8700-11ee-a51e-e513144f683f.jpg "2D Structure of [(1S,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.31% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.29% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.77% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.30% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.97% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.37% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.20% | 97.09% |
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 canadensis |
| Taxus cuspidata |
| PubChem | 100991639 |
| LOTUS | LTS0095772 |
| wikiData | Q104403495 |