methyl 3'a-(hydroxymethyl)-1,1,4',5a,7,7'-hexamethyl-3,6'-dioxospiro[4,5,7,8,9,9a-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate
| Internal ID | c6cfe5aa-89de-478a-bef3-1c6956c9952c |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl 3'a-(hydroxymethyl)-1,1,4',5a,7,7'-hexamethyl-3,6'-dioxospiro[4,5,7,8,9,9a-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate |
| SMILES (Canonical) | CC1CCC2C(OC(=O)CCC2(C13CC4(C(C(C(=O)C(=C4O3)C)C(=O)OC)C)CO)C)(C)C |
| SMILES (Isomeric) | CC1CCC2C(OC(=O)CCC2(C13CC4(C(C(C(=O)C(=C4O3)C)C(=O)OC)C)CO)C)(C)C |
| InChI | InChI=1S/C26H38O7/c1-14-8-9-17-23(4,5)32-18(28)10-11-24(17,6)26(14)12-25(13-27)16(3)19(22(30)31-7)20(29)15(2)21(25)33-26/h14,16-17,19,27H,8-13H2,1-7H3 |
| InChI Key | GDSAWNDENBBNKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O7 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of methyl 3'a-(hydroxymethyl)-1,1,4',5a,7,7'-hexamethyl-3,6'-dioxospiro[4,5,7,8,9,9a-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/80479a50-85b3-11ee-8419-8f3aa13a4986.jpg "2D Structure of methyl 3'a-(hydroxymethyl)-1,1,4',5a,7,7'-hexamethyl-3,6'-dioxospiro[4,5,7,8,9,9a-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.48% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.97% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.18% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.28% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.20% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.88% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.89% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.60% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.34% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.89% | 95.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.56% | 86.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.86% | 99.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.83% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.48% | 92.88% |
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.
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| There are no matching plants. |
| PubChem | 162816047 |
| LOTUS | LTS0172631 |
| wikiData | Q104167075 |