[8-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-benzoyloxy-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl benzoate
| Internal ID | aed01760-b6de-41b4-84c1-f231ac0c2882 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [8-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-benzoyloxy-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl benzoate |
| SMILES (Canonical) | CC(=O)OC(CC1=CC(=O)OC1)C2(C3CCCC4(C3(C(CC2(C)O)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)CO4)C |
| SMILES (Isomeric) | CC(=O)OC(CC1=CC(=O)OC1)C2(C3CCCC4(C3(C(CC2(C)O)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)CO4)C |
| InChI | InChI=1S/C36H40O10/c1-23(37)45-28(17-24-18-30(38)42-20-24)34(3)27-15-10-16-35(21-44-35)36(27,22-43-31(39)25-11-6-4-7-12-25)29(19-33(34,2)41)46-32(40)26-13-8-5-9-14-26/h4-9,11-14,18,27-29,41H,10,15-17,19-22H2,1-3H3 |
| InChI Key | WEMANRXAHPPLNI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H40O10 |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [8-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-benzoyloxy-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ecc6c570-8538-11ee-9f7f-314c97e4c2d1.jpg "2D Structure of [8-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5-benzoyloxy-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.57% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.49% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.47% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.72% | 83.00% |
| CHEMBL240 | Q12809 | HERG | 93.46% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.75% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.04% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.38% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.73% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.63% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.49% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.08% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.58% | 92.62% |
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.
| Scutellaria caucasica |
| PubChem | 85202479 |
| LOTUS | LTS0227851 |
| wikiData | Q105303133 |