Rubratoxin acid D
| Internal ID | 3b05ec12-d51f-40c2-b7d8-c684e60b4d9e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (5R,6Z,9S)-9-[(E)-6-acetyloxyhex-4-enyl]-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid |
| SMILES (Canonical) | CCCCCCCCC1CC2=C(CC(CC(=C1C(=O)O)C(=O)O)CCCC=CCOC(=O)C)C(=O)OC2=O |
| SMILES (Isomeric) | CCCCCCCC[C@@H]/1CC2=C(C[C@H](C/C(=C1/C(=O)O)/C(=O)O)CCC/C=C/COC(=O)C)C(=O)OC2=O |
| InChI | InChI=1S/C29H40O9/c1-3-4-5-6-7-11-14-21-18-23-22(28(35)38-29(23)36)16-20(13-10-8-9-12-15-37-19(2)30)17-24(26(31)32)25(21)27(33)34/h9,12,20-21H,3-8,10-11,13-18H2,1-2H3,(H,31,32)(H,33,34)/b12-9+,25-24-/t20-,21-/m1/s1 |
| InChI Key | VBECZCIXKOXEHS-IVIALQSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O9 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 6.20 |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.57% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.96% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.60% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.14% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.47% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.66% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
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 | 145721305 |
| LOTUS | LTS0205003 |
| wikiData | Q105283189 |