1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | fdf25404-c466-42e5-b6d1-9df947ce6c0d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | CC(CC1=CC=CC=C1)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(CC1=CC=CC=C1)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O)OC(=O)C |
| InChI | InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34) |
| InChI Key | RUIMBWGGEYKRPS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O13 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d1c5dd80-85d2-11ee-af4b-1d29893ced6f.jpg "2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| 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 | 98.40% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.28% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.65% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.23% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.37% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.64% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.72% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
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 | 19104621 |
| LOTUS | LTS0023764 |
| wikiData | Q104196950 |