4,5-Diacetyloxy-3-(3-acetyloxyhexadecanoyloxy)cyclohexene-1-carboxylic acid
| Internal ID | b86eb4e7-32da-4c77-a459-2bfddf0f6e76 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 4,5-diacetyloxy-3-(3-acetyloxyhexadecanoyloxy)cyclohexene-1-carboxylic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCC(CC(=O)OC1C=C(CC(C1OC(=O)C)OC(=O)C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(CC(=O)OC1C=C(CC(C1OC(=O)C)OC(=O)C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C29H46O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(36-20(2)30)19-27(33)39-26-18-23(29(34)35)17-25(37-21(3)31)28(26)38-22(4)32/h18,24-26,28H,5-17,19H2,1-4H3,(H,34,35) |
| InChI Key | ZHMGFSLYVIQXCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O10 |
| Molecular Weight | 554.70 g/mol |
| Exact Mass | 554.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.29% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.17% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.75% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.70% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.24% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.21% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.10% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.93% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.98% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.16% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.98% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.29% | 97.29% |
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.
| Senecio erubescens |
| PubChem | 163037617 |
| LOTUS | LTS0083429 |
| wikiData | Q105375848 |