[(1S,2S,3E,5S,7S,8R,10S,13S)-2,7,13-triacetyloxy-10-hydroxy-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 | 3cb4830d-3f3d-4742-ad84-f384e15da3df |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3E,5S,7S,8R,10S,13S)-2,7,13-triacetyloxy-10-hydroxy-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)OC(=O)C)C(CC3OC(=O)C)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)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O |
| InChI | InChI=1S/C37H49NO11/c1-19-26(46-20(2)39)16-25-28(47-21(3)40)15-24-18-37(7,34(44)32(42)30(19)36(25,5)6)29(48-22(4)41)17-27(24)49-35(45)33(43)31(38(8)9)23-13-11-10-12-14-23/h10-15,25-29,31-33,42-43H,16-18H2,1-9H3/b24-15+/t25-,26+,27+,28+,29+,31+,32+,33-,37-/m1/s1 |
| InChI Key | BAMOWEPNOWRITR-QPCQXMDDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H49NO11 |
| Molecular Weight | 683.80 g/mol |
| Exact Mass | 683.33056138 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3E,5S,7S,8R,10S,13S)-2,7,13-triacetyloxy-10-hydroxy-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/e5c10af0-880e-11ee-a8a7-6d99c9ed3ae7.jpg "2D Structure of [(1S,2S,3E,5S,7S,8R,10S,13S)-2,7,13-triacetyloxy-10-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.70% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.42% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.31% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.24% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.15% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.45% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.18% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.37% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.07% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.48% | 92.97% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.42% | 89.44% |
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 | 163187838 |
| LOTUS | LTS0257161 |
| wikiData | Q104922305 |