3-[(1S,4S,6S,9R,10R,13R,14R)-6-hydroxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
| Internal ID | 5d25add1-f417-4e2a-8a15-8ead03f86a45 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[(1S,4S,6S,9R,10R,13R,14R)-6-hydroxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC34CCC(C(C3=O)(CCC4(C1(CCC(C2)O)C)C)C)C5=CC(=O)OC5 |
| SMILES (Isomeric) | C[C@@]12CC[C@]34CC[C@@H]([C@](C3=O)(CC[C@@]4([C@@]1(CC[C@@H](C2)O)C)C)C)C5=CC(=O)OC5 |
| InChI | InChI=1S/C25H36O4/c1-21-9-12-25-8-6-18(16-13-19(27)29-15-16)22(2,20(25)28)10-11-24(25,4)23(21,3)7-5-17(26)14-21/h13,17-18,26H,5-12,14-15H2,1-4H3/t17-,18+,21-,22+,23+,24+,25+/m0/s1 |
| InChI Key | JERJZGUDOYHMFI-NPHYLBLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4S,6S,9R,10R,13R,14R)-6-hydroxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ddf3400-84ae-11ee-be9c-ef0ac49c365b.jpg "2D Structure of 3-[(1S,4S,6S,9R,10R,13R,14R)-6-hydroxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.92% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.52% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.95% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.00% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.99% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.00% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.85% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.23% | 91.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.29% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.03% | 95.38% |
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.
To see more specific details click the taxa you are interested in.
| Periploca sepium |
| PubChem | 163056463 |
| LOTUS | LTS0222646 |
| wikiData | Q105126365 |