4,6-Dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2(3h)-one
| Internal ID | f83ab0ca-7057-41e2-be95-5a9d7b9c7439 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | 4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | CC1=CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3 |
| SMILES (Isomeric) | CC1=CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3 |
| InChI | InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3 |
| InChI Key | NKXCPQWCIOWQOE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.80 |
| 4,6-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2(3h)-one |
| 4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| DTXSID80944574 |
| NSC180031 |
| NSC-180031 |
![2D Structure of 4,6-Dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2(3h)-one](https://plantaedb.com/storage/docs/compounds/2023/11/46-dihydroxy-69-dimethyl-3-methylidene-3a4566a79a9b-octahydroazuleno45-bfuran-23h-one.jpg "2D Structure of 4,6-Dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2(3h)-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.45% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.42% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.06% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.87% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.13% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.82% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 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.
| PubChem | 99115 |
| LOTUS | LTS0160340 |
| wikiData | Q105196551 |