[(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
| Internal ID | 47264d5d-b2bc-454c-aa8f-1dd970f0743f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)CO)OC(=O)C=CC3=CC=CC=C3)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/CO)OC(=O)/C=C/C3=CC=CC=C3)OC(=O)C)\C)/OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H46O12/c1-20-30(45-22(3)39)17-28-29(43)16-27(19-38)32(49-33(44)15-14-26-12-10-9-11-13-26)18-31(46-23(4)40)21(2)35(47-24(5)41)36(48-25(6)42)34(20)37(28,7)8/h9-16,28-32,36,38,43H,17-19H2,1-8H3/b15-14+,27-16+,35-21-/t28-,29-,30-,31-,32-,36+/m0/s1 |
| InChI Key | HDCVJVBXAPXPOQ-NKJCUGKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H46O12 |
| Molecular Weight | 682.80 g/mol |
| Exact Mass | 682.29892690 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/777cb830-8430-11ee-ad75-0def9f5b2e01.jpg "2D Structure of [(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.92% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.81% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.48% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.04% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.46% | 94.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.72% | 91.71% |
| CHEMBL5028 | O14672 | ADAM10 | 85.53% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.99% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.58% | 89.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.86% | 89.44% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.11% | 96.95% |
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 | 163104244 |
| LOTUS | LTS0082724 |
| wikiData | Q105026262 |