[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate
| Internal ID | 7f6cd384-338b-4e17-be0f-11405daa096b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15-,16-,19+,20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 |
| InChI Key | UEZOFWAZJUOMCN-BVDQYQNCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H46O11 |
| Molecular Weight | 582.70 g/mol |
| Exact Mass | 582.30401228 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2830a5f0-856c-11ee-817a-099f77c12d48.jpg "2D Structure of [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate")
| 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 | 99.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.22% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.97% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.82% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.03% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.45% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.04% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.75% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.77% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.43% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.21% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.09% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.57% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.37% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.00% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.89% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.03% | 82.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.63% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.32% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.46% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.79% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.73% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44566822 |
| LOTUS | LTS0207083 |
| wikiData | Q105271234 |