[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate
| Internal ID | d8d7ad38-babf-4ce8-8cca-a13097e888b1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)C)C(C)O)O |
| SMILES (Isomeric) | CCCC(=O)O[C@H]1C[C@H]2C[C@H](CC(=O)O[C@H](C[C@@H]3C/C(=C\C(=O)OC)/[C@@H]([C@@](O3)(C(/C=C\[C@H]4C/C(=C\C(=O)OC)/C[C@H](O4)C[C@@](C1(C)C)(O2)O)(C)C)O)OC(=O)C)[C@@H](C)O)O |
| InChI | InChI=1S/C43H64O17/c1-10-11-35(47)58-34-22-31-19-28(46)20-38(50)57-33(24(2)44)21-30-17-27(18-37(49)54-9)39(55-25(3)45)43(52,60-30)40(4,5)13-12-29-14-26(16-36(48)53-8)15-32(56-29)23-42(51,59-31)41(34,6)7/h12-13,16,18,24,28-34,39,44,46,51-52H,10-11,14-15,17,19-23H2,1-9H3/b13-12-,26-16+,27-18+/t24-,28-,29+,30+,31-,32+,33-,34+,39+,42+,43-/m1/s1 |
| InChI Key | COKSHECSBQOSFI-DQPHZCCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H64O17 |
| Molecular Weight | 853.00 g/mol |
| Exact Mass | 852.41435057 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c0db060-8583-11ee-b725-070a316215de.jpg "2D Structure of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate")
| 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 | 99.53% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 99.43% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.25% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.14% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.41% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.01% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.17% | 97.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.23% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.68% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.54% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.04% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.83% | 99.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.47% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.89% | 96.90% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.72% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.85% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.56% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.61% | 89.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.98% | 96.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.61% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.50% | 95.83% |
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.
| Chamaemelum nobile |
| PubChem | 22610414 |
| LOTUS | LTS0154465 |
| wikiData | Q104393921 |