(2R,3'aS,4aR,5'S,8'aR,9aS,9'aR)-4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one
| Internal ID | 80207222-c0eb-465a-914d-d8b064d881d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (2R,3'aS,4aR,5'S,8'aR,9aS,9'aR)-4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O5/c1-14-6-7-16-19(11-14)29-22-24(16,27)9-10-25(30-22)18-12-17-15(2)5-4-8-23(17,3)13-20(18)28-21(25)26/h6-7,11-12,15,18,20,22,27H,4-5,8-10,13H2,1-3H3/t15-,18-,20+,22-,23+,24+,25+/m0/s1 |
| InChI Key | KXDGWHCMPZXYPU-MXNHJBPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2R,3'aS,4aR,5'S,8'aR,9aS,9'aR)-4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/6670cd90-86d0-11ee-aab1-61c8cd4b2bc7.jpg "2D Structure of (2R,3'aS,4aR,5'S,8'aR,9aS,9'aR)-4a-hydroxy-5',7,8'a-trimethylspiro[4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran-2,3'-5,6,7,8,9,9a-hexahydro-3aH-benzo[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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.27% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 94.12% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.12% | 93.99% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.37% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.76% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.45% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.19% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.30% | 93.40% |
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 | 162887524 |
| LOTUS | LTS0075614 |
| wikiData | Q105147283 |