(5Z)-5-[(1S,4S,5R,6R,8S,9S,10R,13R)-9-[(E)-but-1-enyl]-4-methyl-2,14-dioxa-12-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
| Internal ID | c257cd4b-a187-4e20-bca2-8993527cf51f |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (5Z)-5-[(1S,4S,5R,6R,8S,9S,10R,13R)-9-[(E)-but-1-enyl]-4-methyl-2,14-dioxa-12-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one |
| SMILES (Canonical) | CCC=CC12C3CC4C1CNC2C5(C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C)O3 |
| SMILES (Isomeric) | CC/C=C/[C@]12[C@@H]3C[C@@H]4[C@H]1CN[C@H]2[C@@]5([C@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O3 |
| InChI | InChI=1S/C22H27NO5/c1-5-6-7-21-13-9-23-20(21)22-15(12(13)8-14(21)27-22)10(2)17(28-22)18-16(25-4)11(3)19(24)26-18/h6-7,10,12-15,20,23H,5,8-9H2,1-4H3/b7-6+,18-17-/t10-,12+,13+,14-,15-,20+,21+,22-/m0/s1 |
| InChI Key | OQWKLIFARYBYDS-WGMQVHHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27NO5 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 66.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(1S,4S,5R,6R,8S,9S,10R,13R)-9-[(E)-but-1-enyl]-4-methyl-2,14-dioxa-12-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/fd4c3f00-8730-11ee-ab74-6d048f464664.jpg "2D Structure of (5Z)-5-[(1S,4S,5R,6R,8S,9S,10R,13R)-9-[(E)-but-1-enyl]-4-methyl-2,14-dioxa-12-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.70% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.01% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.20% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.92% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.07% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.85% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.55% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.12% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.96% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.43% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.86% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
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.
| Asparagus racemosus |
| Stemona collinsae |
| PubChem | 154496207 |
| LOTUS | LTS0153268 |
| wikiData | Q105197284 |