(2S)-2-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
| Internal ID | 73634d1b-40b9-4b33-95c8-d0569c2d1ff3 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (2S)-2-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29+,31-,32-,34-,35-,36+,39+,40-,41-,42-/m1/s1 |
| InChI Key | TWYUDVVIPSUDIG-FXTLNVLESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H61NO7 |
| Molecular Weight | 691.90 g/mol |
| Exact Mass | 691.44480328 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/dbd7ec10-863d-11ee-a244-6d7119aaa1fa.jpg "2D Structure of (2S)-2-[(1R,4R,7R,9R,10E,12R,17R,19R,20R,29R,32S)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one")
| 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 | 96.61% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.35% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.14% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.47% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.82% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.30% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.93% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.47% | 96.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.12% | 98.46% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.79% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.24% | 95.92% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.73% | 93.04% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.19% | 82.38% |
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 | 163013826 |
| LOTUS | LTS0208191 |
| wikiData | Q105266220 |