[(4R,4aR,5S,7R,8S,8aR)-8-[(3S,3aS,5S,6aS)-3-acetyloxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 796d0a52-4a92-4241-bb4d-6c7836d46fac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(4R,4aR,5S,7R,8S,8aR)-8-[(3S,3aS,5S,6aS)-3-acetyloxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)C3CC4C(COC4O3)OC(=O)C)CCCC25CO5)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4[C@@H](CO[C@H]4O3)OC(=O)C)CCC[C@]25CO5)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H38O9/c1-14-9-22(34-17(4)29)26(13-31-15(2)27)20(7-6-8-25(26)12-32-25)24(14,5)21-10-18-19(33-16(3)28)11-30-23(18)35-21/h14,18-23H,6-13H2,1-5H3/t14-,18+,19-,20-,21+,22+,23+,24+,25+,26+/m1/s1 |
| InChI Key | JKYDSTHATCHEOA-MQAPNOSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O9 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(4R,4aR,5S,7R,8S,8aR)-8-[(3S,3aS,5S,6aS)-3-acetyloxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dc9c9f70-8753-11ee-af65-919bc6e1036f.jpg "2D Structure of [(4R,4aR,5S,7R,8S,8aR)-8-[(3S,3aS,5S,6aS)-3-acetyloxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.91% | 89.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.47% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.56% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.31% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.94% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.58% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.31% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.61% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.54% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.35% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.29% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.18% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.05% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.74% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.73% | 92.62% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.81% | 98.99% |
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 pontica |
| PubChem | 101681763 |
| LOTUS | LTS0272466 |
| wikiData | Q105130572 |