2H-1,4-Dioxadicyclopent[cd,f]azulene-3,9-dione, 2a,4a,5,6,6a,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-
| Internal ID | cc5d8970-ac27-4bd3-9cbf-b1c3474004cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | 13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione |
| SMILES (Canonical) | CC1CC2C3C(C4(C1C=CC4=O)C)OC(C3(C(=O)O2)C)(C)O |
| SMILES (Isomeric) | CC1CC2C3C(C4(C1C=CC4=O)C)OC(C3(C(=O)O2)C)(C)O |
| InChI | InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3 |
| InChI Key | CNIULSUYTFOEHN-UHFFFAOYSA-N |
| Popularity | 59 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.30 |
| 19202-92-7 |
| SCHEMBL3343445 |
| DTXSID90874954 |
| AKOS040735463 |
| 13-Hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione |
![2D Structure of 2H-1,4-Dioxadicyclopent[cd,f]azulene-3,9-dione, 2a,4a,5,6,6a,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-](https://plantaedb.com/storage/docs/compounds/2023/11/1187fae0-882f-11ee-bc71-216dad92de3f.jpg "2D Structure of 2H-1,4-Dioxadicyclopent[cd,f]azulene-3,9-dione, 2a,4a,5,6,6a,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-")
| 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 | 91.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.82% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 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.
| Helenium autumnale |
| Helenium bigelovii |
| PubChem | 86838 |
| LOTUS | LTS0071201 |
| wikiData | Q104965880 |