[(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
| Internal ID | 1188c3ca-7c8e-4832-af48-5d7f1f103b19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)CC1OC(=O)C)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]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24-,26+,27+,28-,29-,31+,32-/m0/s1 |
| InChI Key | NHMSEMKTDAYSGW-QEBHWLSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O13 |
| Molecular Weight | 636.70 g/mol |
| Exact Mass | 636.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6fefafd0-85d6-11ee-8ea5-2b409cdc1281.jpg "2D Structure of [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-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 | 95.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.95% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.27% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.98% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.21% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.61% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.20% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.90% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.69% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.39% | 95.56% |
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 | 5321382 |
| LOTUS | LTS0115140 |
| wikiData | Q105179478 |