[(1E,3R,4S,6S,9R,11S,12S,14S)-9,12-diacetyloxy-3,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
| Internal ID | 1fda940e-fb5e-461b-8d38-e4b3af5b3e0f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1E,3R,4S,6S,9R,11S,12S,14S)-9,12-diacetyloxy-3,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate |
| SMILES (Canonical) | CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)O)C)OC(=O)C |
| 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]3OC(=O)C)O)C)OC(=O)C |
| InChI | InChI=1S/C26H36O9/c1-12-20(33-13(2)27)9-17-19(31)8-16-11-26(7,21(10-18(16)30)34-14(3)28)24(32)23(35-15(4)29)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18+,19-,20+,21+,23-,26+/m1/s1 |
| InChI Key | JJNZROKUXHWIPI-ITQCTQQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1E,3R,4S,6S,9R,11S,12S,14S)-9,12-diacetyloxy-3,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/059454f0-8611-11ee-856f-b72a67250efb.jpg "2D Structure of [(1E,3R,4S,6S,9R,11S,12S,14S)-9,12-diacetyloxy-3,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate")
| 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 | 98.10% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.98% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.65% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.38% | 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 baccata |
| PubChem | 101687714 |
| LOTUS | LTS0170767 |
| wikiData | Q105129774 |