(1R,3S,4S,4aS,7S,8R,8aR)-4-[2-(furan-3-yl)ethyl]-1,4a,7-trihydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[3,5,6,7-tetrahydro-1H-naphthalene-8,2'-oxirane]-2-one
| Internal ID | b5155bbf-805f-4aaa-a0b2-da2c301428e7 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (1R,3S,4S,4aS,7S,8R,8aR)-4-[2-(furan-3-yl)ethyl]-1,4a,7-trihydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[3,5,6,7-tetrahydro-1H-naphthalene-8,2'-oxirane]-2-one |
| SMILES (Canonical) | CC1C(=O)C(C2(C(C1(C)CCC3=COC=C3)(CCC(C24CO4)O)O)CO)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)CO)O |
| InChI | InChI=1S/C20H28O7/c1-12-15(23)16(24)18(10-21)19(11-27-19)14(22)4-7-20(18,25)17(12,2)6-3-13-5-8-26-9-13/h5,8-9,12,14,16,21-22,24-25H,3-4,6-7,10-11H2,1-2H3/t12-,14+,16+,17+,18+,19-,20+/m1/s1 |
| InChI Key | PJRUENLEOUUHSU-UURCZBSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4S,4aS,7S,8R,8aR)-4-[2-(furan-3-yl)ethyl]-1,4a,7-trihydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[3,5,6,7-tetrahydro-1H-naphthalene-8,2'-oxirane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e169160-84ce-11ee-85cd-0f91670d743f.jpg "2D Structure of (1R,3S,4S,4aS,7S,8R,8aR)-4-[2-(furan-3-yl)ethyl]-1,4a,7-trihydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[3,5,6,7-tetrahydro-1H-naphthalene-8,2'-oxirane]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.86% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.03% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.80% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.46% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.30% | 94.80% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.41% | 95.93% |
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 | 101594600 |
| LOTUS | LTS0233872 |
| wikiData | Q104402500 |