[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
| Internal ID | 3c0ef85b-91ef-4e53-abf1-9e62113d4418 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(45-19(6)37)26-30(10,22(42-16(3)34)11-23-31(26,13-40-23)46-20(7)38)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23+,25+,26-,27+,28-,30+,31-,32+/m0/s1 |
| InChI Key | CCJGGIKEFAWREN-UMIJHJTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O14 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/03ccc630-8544-11ee-8cf6-8b79d8680325.jpg "2D Structure of [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.61% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.17% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.93% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.80% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.21% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.78% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.00% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
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 mairei |
| Taxus sumatrana |
| Taxus wallichiana |
| Taxus wallichiana var. chinensis |
| PubChem | 5321405 |
| LOTUS | LTS0082753 |
| wikiData | Q105102231 |