[2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylpropanoate
| Internal ID | 1e6070bb-392f-4fcf-a5da-b77e8565700d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O11/c1-16(2)27(35)41-23(21-11-25(34)36-13-21)12-28(7)17(3)10-24(40-20(6)33)30(15-37-18(4)31)26(28)22(39-19(5)32)8-9-29(30)14-38-29/h11,16-17,22-24,26H,8-10,12-15H2,1-7H3 |
| InChI Key | DTZSBKZSJBDDLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d2b61040-840a-11ee-ab20-559e6533127c.jpg "2D Structure of [2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylpropanoate")
| 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 | 97.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.19% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.92% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.36% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.52% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.69% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.39% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.32% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.55% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.87% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.96% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.36% | 91.19% |
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.
| Ajuga macrosperma |
| PubChem | 163022830 |
| LOTUS | LTS0134974 |
| wikiData | Q104989113 |