(3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
| Internal ID | 6659a56b-9182-41c9-95d6-746e882a71a4 |
| Taxonomy | Organoheterocyclic compounds > Furofurans > Isosorbides |
| IUPAC Name | (3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| SMILES (Canonical) | CON1C=C(C2=CC=CC=C21)CC3(C(=O)OC4C3(OCC4O)O)O |
| SMILES (Isomeric) | CON1C=C(C2=CC=CC=C21)C[C@]3(C(=O)O[C@H]4[C@@]3(OC[C@@H]4O)O)O |
| InChI | InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1 |
| InChI Key | RZRVFWGHJJZBJQ-XNISGKROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17NO7 |
| Molecular Weight | 335.31 g/mol |
| Exact Mass | 335.10050188 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/b06cf410-86fe-11ee-a753-2ddcf4b3296a.jpg "2D Structure of (3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.38% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.97% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.71% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.07% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.85% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 81.39% | 89.76% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 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.
| Eutrema halophilum |
| PubChem | 11393500 |
| LOTUS | LTS0173750 |
| wikiData | Q105248570 |