(3aS,5aR,6S,9aS,9bR)-3a-(hydroxymethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
| Internal ID | db2fca9f-ea00-4f3c-a3ee-cad214930093 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3aS,5aR,6S,9aS,9bR)-3a-(hydroxymethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1C=CC3(C2CC(=O)O3)CO)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@@H]1C=C[C@]3([C@@H]2CC(=O)O3)CO)(C)C(=O)O |
| InChI | InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(19)20)10(14)4-7-16(9-17)11(14)8-12(18)21-16/h4,7,10-11,17H,3,5-6,8-9H2,1-2H3,(H,19,20)/t10-,11-,14+,15+,16-/m1/s1 |
| InChI Key | OLPZVAKACBWEBK-AKUOKLNBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (3aS,5aR,6S,9aS,9bR)-3a-(hydroxymethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fcdd2810-857b-11ee-8afb-c9b71dad0a55.jpg "2D Structure of (3aS,5aR,6S,9aS,9bR)-3a-(hydroxymethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.23% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
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 | 44179849 |
| LOTUS | LTS0125351 |
| wikiData | Q77562816 |