[(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-3-hydroxy-3,4-dimethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] benzoate
| Internal ID | be08e203-a123-492e-abc1-01ffe4eec786 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-3-hydroxy-3,4-dimethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(CCCC13CO3)C(C(CC2OC(=O)C4=CC=CC=C4)(C)O)(C)C=CC5=CC(=O)OC5 |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@]([C@@](C[C@@H]2OC(=O)C4=CC=CC=C4)(C)O)(C)/C=C/C5=CC(=O)OC5 |
| InChI | InChI=1S/C29H34O8/c1-19(30)35-18-29-22(10-7-12-28(29)17-36-28)26(2,13-11-20-14-24(31)34-16-20)27(3,33)15-23(29)37-25(32)21-8-5-4-6-9-21/h4-6,8-9,11,13-14,22-23,33H,7,10,12,15-18H2,1-3H3/b13-11+/t22-,23+,26+,27+,28+,29+/m1/s1 |
| InChI Key | WDFJMIVJJNOJGX-MFWOQONISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O8 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-3-hydroxy-3,4-dimethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a5fe83a0-858c-11ee-8788-5752570400da.jpg "2D Structure of [(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-3-hydroxy-3,4-dimethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.17% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.67% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.16% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.23% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.83% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.78% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 87.57% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.08% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.79% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.12% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.13% | 91.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.09% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.59% | 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 alpina |
| Scutellaria orientalis |
| PubChem | 101915766 |
| LOTUS | LTS0216890 |
| wikiData | Q105302319 |