[4-[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] 3-hydroxybutanoate
| Internal ID | b497d2ba-6a1b-4ad1-8965-c71de2160597 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [4-[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)CC(C)O)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)CC(C)O)OC(=O)C |
| InChI | InChI=1S/C34H50O13/c1-18-9-27(46-22(5)36)34(17-42-28(38)11-20(3)45-30(40)12-21(4)44-29(39)10-19(2)35)25(14-24(37)15-33(34)16-43-33)32(18,6)26-13-23-7-8-41-31(23)47-26/h7-8,18-21,23-27,31,35,37H,9-17H2,1-6H3 |
| InChI Key | JWDRSFRYICOIEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O13 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [4-[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ffa55d60-8604-11ee-b2de-5da258ca6252.jpg "2D Structure of [4-[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] 3-hydroxybutanoate")
| 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 | 99.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.04% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.12% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.07% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.84% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.65% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.05% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.55% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.63% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.42% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.32% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.03% | 89.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.99% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.87% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.99% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.96% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.87% | 97.79% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.85% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.76% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.40% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.23% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
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 pontica |
| PubChem | 85228913 |
| LOTUS | LTS0097368 |
| wikiData | Q105136114 |