(1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-one
| Internal ID | a2d13806-6adc-4b27-a66e-eaee4728d0b7 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-one |
| SMILES (Canonical) | CC1C2CC34COC(=O)C3CC5C(C4C16CC(OC6O2)C7=COC=C7)O5 |
| SMILES (Isomeric) | C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]5[C@H]([C@H]4[C@@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5 |
| InChI | InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11-,12-,13-,14-,15-,16-,18-,19-,20-/m1/s1 |
| InChI Key | CYIQXXCGDFOHBI-UGOFSEKNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 70.40 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/ae6b16a0-85ee-11ee-ab46-078e8da9461f.jpg "2D Structure of (1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-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 | 93.65% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.79% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.56% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.25% | 96.77% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.07% | 91.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.29% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.24% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.41% | 98.95% |
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.
| Salvia polystachya |
| PubChem | 145949769 |
| LOTUS | LTS0162820 |
| wikiData | Q104972349 |