(1S,3R,7Z,9S,12S,13R,15R)-13-[(2S)-butan-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
| Internal ID | 4b098a3b-5901-43b7-a9d5-cc417ce7aacf |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1S,3R,7Z,9S,12S,13R,15R)-13-[(2S)-butan-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione |
| SMILES (Canonical) | CCC(C)C1(C2(C3C(O1)CC4(C(=O)C=C(O4)C(=CC3OC2=O)CO)C)C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@@]1([C@@]2([C@@H]3[C@@H](O1)C[C@@]4(C(=O)C=C(O4)/C(=C\[C@@H]3OC2=O)/CO)C)C)O |
| InChI | InChI=1S/C20H26O7/c1-5-10(2)20(24)19(4)16-13(25-17(19)23)6-11(9-21)12-7-15(22)18(3,26-12)8-14(16)27-20/h6-7,10,13-14,16,21,24H,5,8-9H2,1-4H3/b11-6-/t10-,13-,14-,16-,18+,19+,20+/m0/s1 |
| InChI Key | FWKGPPOTRXBIAH-UFSZVJLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (1S,3R,7Z,9S,12S,13R,15R)-13-[(2S)-butan-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6de1e820-8744-11ee-aac0-1bfa108ad1c1.jpg "2D Structure of (1S,3R,7Z,9S,12S,13R,15R)-13-[(2S)-butan-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.57% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.16% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.20% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.42% | 93.99% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.00% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.69% | 97.09% |
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.
| Eremanthus arboreus |
| PubChem | 163045276 |
| LOTUS | LTS0097629 |
| wikiData | Q105003332 |