2-epi-botcinin A
| Internal ID | 7d73a690-27f2-43db-8f66-b015adb48f63 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(2S,3R,4R,4aS,7S,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (E,4S)-4-hydroxyoct-2-enoate |
| SMILES (Canonical) | CCCCC(C=CC(=O)OC1C(C2C(C(C(C(=O)O2)C)OC(=O)C)(OC1C)C)C)O |
| SMILES (Isomeric) | CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@@H](C(=O)O2)C)OC(=O)C)(O[C@H]1C)C)C)O |
| InChI | InChI=1S/C22H34O8/c1-7-8-9-16(24)10-11-17(25)28-18-12(2)19-22(6,30-14(18)4)20(27-15(5)23)13(3)21(26)29-19/h10-14,16,18-20,24H,7-9H2,1-6H3/b11-10+/t12-,13+,14+,16+,18-,19+,20+,22+/m1/s1 |
| InChI Key | WLRQVOMHDQWLIH-HODZHOMQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O8 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.76% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.34% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.54% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.15% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.42% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.91% | 96.47% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.49% | 80.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.42% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.48% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.93% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.79% | 97.14% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.48% | 97.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.26% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.43% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.41% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.90% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.58% | 94.80% |
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.
| There are no matching plants. |
| PubChem | 101437997 |
| LOTUS | LTS0081162 |
| wikiData | Q77484757 |