[(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
| Internal ID | ae64ca57-aace-4e8f-a55b-839f05d81bfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)OC(=O)C)OC(=O)C)CO4)O)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]([C@@]4([C@H]3[C@@H]([C@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)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 | YUGIEMWECOIFRK-MMRPERJDSA-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) | 191.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9131ef10-858c-11ee-880a-9dba42af4c73.jpg "2D Structure of [(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.41% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.70% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.67% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.64% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.40% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.91% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.54% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.38% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.13% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.76% | 97.25% |
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 mairei |
| PubChem | 163018023 |
| LOTUS | LTS0204206 |
| wikiData | Q105362852 |