11,12-Dehydro-12,13-dihydro-13-oxoepothilone D
| Internal ID | d0ea3df7-fcfe-4220-940c-9732b79c62ae |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,9S,12Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione |
| SMILES (Canonical) | CC1CCC=C(C(=O)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(\C(=O)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C |
| InChI | InChI=1S/C27H39NO6S/c1-15-9-8-10-16(2)25(32)18(4)26(33)27(6,7)23(30)13-24(31)34-22(12-21(15)29)17(3)11-20-14-35-19(5)28-20/h9,11,14,16,18,22-23,25,30,32H,8,10,12-13H2,1-7H3/b15-9-,17-11+/t16-,18+,22-,23-,25-/m0/s1 |
| InChI Key | BVZMBEFNZYHTTJ-YACDILHGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H39NO6S |
| Molecular Weight | 505.70 g/mol |
| Exact Mass | 505.24980914 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.55% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.01% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.48% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.49% | 97.53% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.14% | 87.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.13% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.76% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.06% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.77% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.95% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.43% | 86.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.42% | 96.39% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.29% | 91.23% |
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.
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| There are no matching plants. |
| PubChem | 102586717 |
| LOTUS | LTS0072689 |
| wikiData | Q77491204 |