[(3S,4R,4aR,5R,7S,8S,8aS)-8-[2-(furan-3-yl)ethyl]-3,5,8a-trihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 623d24f5-2bc5-4b16-a69f-72e1505e6b37 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | [(3S,4R,4aR,5R,7S,8S,8aS)-8-[2-(furan-3-yl)ethyl]-3,5,8a-trihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1C(=O)C(C2(C(C1(C)CCC3=COC=C3)(CCC(C24CO4)O)O)COC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@@H]([C@@]2([C@@]([C@@]1(C)CCC3=COC=C3)(CC[C@@H]([C@]24CO4)O)O)COC(=O)C)O |
| InChI | InChI=1S/C22H30O8/c1-13-17(25)18(26)20(11-29-14(2)23)21(12-30-21)16(24)5-8-22(20,27)19(13,3)7-4-15-6-9-28-10-15/h6,9-10,13,16,18,24,26-27H,4-5,7-8,11-12H2,1-3H3/t13-,16+,18+,19+,20+,21-,22+/m1/s1 |
| InChI Key | WXSHKWVQZSHQBD-AWVSDTHSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,4aR,5R,7S,8S,8aS)-8-[2-(furan-3-yl)ethyl]-3,5,8a-trihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8c36c7f0-8643-11ee-8c3a-f33b5a4ccfc5.jpg "2D Structure of [(3S,4R,4aR,5R,7S,8S,8aS)-8-[2-(furan-3-yl)ethyl]-3,5,8a-trihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.22% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.38% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.22% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.19% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.88% | 83.82% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.54% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.44% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.58% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.13% | 94.00% |
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 oliverianum |
| Teucrium orientale |
| PubChem | 163086778 |
| LOTUS | LTS0158179 |
| wikiData | Q105314896 |