4-epi-clavulone II
| Internal ID | 800ae281-8e0a-44d4-9e1b-db6909d7b340 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (E,4S,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| SMILES (Canonical) | CCCCCC=CCC1(C=CC(=O)C1=CC=CC(CCC(=O)OC)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C/[C@H](CCC(=O)OC)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25+/m1/s1 |
| InChI Key | QXSYLWTUKSQQCP-ZWDBGRPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 4.30 |
| methyl 4S,12S-diacetoxy-9-oxo-5E,7E,10Z,13Z-prostatetraenoate-cyclo[8,12] |
| methyl (E,4S,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| methyl 4S,12S-diacetoxy-9-oxo-5E,7E,10Z,13Z-prostatetraenoate-cyclo(8,12) |
| methyl (E,4S,7E)-4-acetyloxy-7-((2S)-2-acetyloxy-2-((Z)-oct-2-enyl)-5-oxocyclopent-3-en-1-ylidene)hept-5-enoate |
| RefChem:98796 |
| LMFA03120023 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.40% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.75% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.58% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.50% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.68% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.45% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.07% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.84% | 94.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.40% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.02% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.65% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.97% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.62% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.49% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.33% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.13% | 95.56% |
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 | 5282265 |
| LOTUS | LTS0164175 |
| wikiData | Q105229889 |