10,13-deacetyl-abeo-baccatin IV
| Internal ID | 076913b0-011d-45a4-a1bf-6adf49ca5763 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1 |
| InChI Key | JJAWOGHJFADXHB-WIVJNIQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O12 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -0.90 |
| DTXSID201347700 |
| 155969-76-9 |
| 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 | 96.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.04% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.15% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.15% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.89% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.48% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.06% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.73% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.66% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.34% | 94.33% |
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 cuspidata |
| Taxus wallichiana |
| PubChem | 102216734 |
| LOTUS | LTS0067982 |
| wikiData | Q105129509 |