(3R,5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.11,4.09,14.014,20]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one
| Internal ID | 169782a1-55d9-4c82-b2ed-13578966900d |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (3R,5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.11,4.09,14.014,20]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H61NO6/c1-23-10-9-11-36-39(20-26(4)28(6)22-41-36)15-13-31(35-18-25(3)37(43)45-35)29(7)32(39)17-24(2)33(42)19-34-27(5)21-40(47-34)38(8,44)14-12-30(16-23)46-40/h17,25-28,30,32-35,42,44H,1,9-16,18-22H2,2-8H3/b24-17+/t25-,26+,27-,28+,30+,32+,33+,34-,35+,38-,39-,40-/m1/s1 |
| InChI Key | RUSQWLZFEGOAMG-PCAIDVPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H61NO6 |
| Molecular Weight | 651.90 g/mol |
| Exact Mass | 651.44988867 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (3R,5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.11,4.09,14.014,20]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bfeca7e0-8570-11ee-8022-9d4ebf035ea0.jpg "2D Structure of (3R,5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.11,4.09,14.014,20]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-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 | 96.73% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 96.54% | 86.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.20% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.86% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.55% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.22% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.82% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.24% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.89% | 97.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.15% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.46% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.07% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.61% | 96.90% |
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.
| There are no matching plants. |
| PubChem | 162966942 |
| LOTUS | LTS0160746 |
| wikiData | Q105245779 |