[6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
| Internal ID | 96505846-c18d-4203-90a9-823da5b19907 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1=COC(C2C1=CC(C2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)OC(=O)CC(C)C |
| SMILES (Isomeric) | CC(C)CC(=O)OCC1=COC(C2C1=CC(C2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)OC(=O)CC(C)C |
| InChI | InChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3 |
| InChI Key | IUCHWPNAQOIPNG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O11 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f6e79380-876c-11ee-a6d2-49bd3311b838.jpg "2D Structure of [6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate")
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.72% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.69% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.15% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.29% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.27% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.31% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.65% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.36% | 97.14% |
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.
| Valeriana jatamansi |
| PubChem | 56664345 |
| LOTUS | LTS0084686 |
| wikiData | Q105120481 |