(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
| Internal ID | 08b3952d-2c93-4cdb-9ed5-cb39b8741662 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1=C2CC3C(=C)C=CC(C3(CC2OC1=O)C)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC1=C2C[C@H]3C(=C)C=C[C@@H]([C@@]3(C[C@@H]2OC1=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H28O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h4-5,12-18,20,22-25H,1,6-8H2,2-3H3/t12-,13-,14+,15-,16-,17-,18+,20-,21+/m0/s1 |
| InChI Key | IXPRKLBCFLYFKW-BRLPLDAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/615c4220-8606-11ee-af4c-85a143fd95f6.jpg "2D Structure of (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.71% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.09% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.50% | 97.33% |
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.
| Chloranthus spicatus |
| Sarcandra glabra |
| PubChem | 158835779 |
| LOTUS | LTS0124636 |
| wikiData | Q105122366 |