9a-Hydroxy-3,8a-dimethyl-5-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
| Internal ID | b2838057-c7a1-44da-a1de-3f843545cd54 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 9a-hydroxy-3,8a-dimethyl-5-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O9/c1-9-11-6-12-10(2)18(26)30-21(12,27)8-20(11,3)5-4-13(9)28-19-17(25)16(24)15(23)14(7-22)29-19/h11,13-17,19,22-25,27H,1,4-8H2,2-3H3 |
| InChI Key | FJROEPPXQDZORC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 9a-Hydroxy-3,8a-dimethyl-5-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/39ced5b0-865b-11ee-b2e4-0ddad821ab35.jpg "2D Structure of 9a-Hydroxy-3,8a-dimethyl-5-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.92% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.94% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.40% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.68% | 92.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.50% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.47% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.00% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.18% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.92% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.15% | 99.23% |
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 | 85318951 |
| LOTUS | LTS0040588 |
| wikiData | Q104996278 |