(7-acetyloxy-5,9-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl)methyl acetate
| Internal ID | 5a508a94-a42c-49cd-8f2e-e8cd5870faef |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (7-acetyloxy-5,9-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12C(C(CC(C13CO3)OC(=O)C)O)C4(CCC5=C(C4(C(=O)C2O)C)OC=C5)C |
| SMILES (Isomeric) | CC(=O)OCC12C(C(CC(C13CO3)OC(=O)C)O)C4(CCC5=C(C4(C(=O)C2O)C)OC=C5)C |
| InChI | InChI=1S/C24H30O9/c1-12(25)31-10-23-17(15(27)9-16(33-13(2)26)24(23)11-32-24)21(3)7-5-14-6-8-30-20(14)22(21,4)18(28)19(23)29/h6,8,15-17,19,27,29H,5,7,9-11H2,1-4H3 |
| InChI Key | ITKHSXRKRUBYAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O9 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (7-acetyloxy-5,9-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/12af4780-854e-11ee-b99b-4ffb5d7d1a1a.jpg "2D Structure of (7-acetyloxy-5,9-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl)methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.83% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.12% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.34% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.93% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.04% | 95.50% |
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.
| Teucrium alyssifolium |
| PubChem | 85218381 |
| LOTUS | LTS0093806 |
| wikiData | Q105120108 |