[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylpropanoate
| Internal ID | af0b786f-56b4-40ff-a531-cae84287fabe |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)O)CCCC25CO5)COC(=O)C(C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CC(O[C@H]4O3)O)CCC[C@]25CO5)COC(=O)C(C)C)OC(=O)C |
| InChI | InChI=1S/C26H40O8/c1-14(2)22(29)30-13-26-18(7-6-8-25(26)12-31-25)24(5,15(3)9-20(26)32-16(4)27)19-10-17-11-21(28)34-23(17)33-19/h14-15,17-21,23,28H,6-13H2,1-5H3/t15-,17+,18-,19+,20+,21?,23-,24+,25+,26+/m1/s1 |
| InChI Key | LRLXFVKMSHWWOB-QUCGPECXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O8 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e0764cb0-85dd-11ee-ab9c-9b92f664e425.jpg "2D Structure of [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 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 | 98.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.60% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.12% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.89% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.60% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.01% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.83% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.09% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.40% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.31% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.18% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.38% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.80% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.52% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.33% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.05% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.35% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.33% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.04% | 95.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.82% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.80% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.28% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.90% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.55% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.22% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.00% | 98.75% |
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 caucasica |
| PubChem | 100955956 |
| LOTUS | LTS0218182 |
| wikiData | Q105156207 |