[5-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-5-yl)-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] 2-methylbut-2-enoate
| Internal ID | 889f6919-465c-45be-8c13-fadd99df3765 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [5-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2CC3(CO3)C4(C1C(C(CC4OC(=O)C)C)(C)C5CC6CCOC6O5)C(O2)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2CC3(CO3)C4(C1C(C(CC4OC(=O)C)C)(C)C5CC6CCOC6O5)C(O2)OC(=O)C |
| InChI | InChI=1S/C29H40O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7,15,18-23,25-26H,8-13H2,1-6H3 |
| InChI Key | HQNGCIIIIJNROG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O10 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [5-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-5-yl)-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a8ce6ea0-871a-11ee-8c80-0f33d249973d.jpg "2D Structure of [5-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-5-yl)-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] 2-methylbut-2-enoate")
| 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 | 97.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.25% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.17% | 91.19% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 90.44% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.48% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.56% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.04% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.26% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.68% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.62% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.70% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.57% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.48% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.60% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.57% | 89.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.16% | 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 galericulata |
| PubChem | 162879319 |
| LOTUS | LTS0130494 |
| wikiData | Q105032325 |