(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol
| Internal ID | 8fa9381c-a4cf-4127-bb99-975126bfbf73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol |
| SMILES (Canonical) | CC1=CC(=C2C3C(CCC(C3OC2=C1)(C)O)C(=C)CC=CC(C)(C)O)O |
| SMILES (Isomeric) | CC1=CC(=C2[C@H]3[C@@H](CC[C@]([C@H]3OC2=C1)(C)O)C(=C)CC=CC(C)(C)O)O |
| InChI | InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/t15-,18+,20-,22-/m0/s1 |
| InChI Key | ZOCFYPAYCMVCQS-OPMXSGTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
| 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 | 98.46% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.05% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.17% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.21% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.43% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.41% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.27% | 93.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.33% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.47% | 90.93% |
| CHEMBL240 | Q12809 | HERG | 81.09% | 89.76% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.65% | 98.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.29% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.04% | 96.00% |
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.
| Rhododendron ferrugineum |
| PubChem | 162871017 |
| LOTUS | LTS0197707 |
| wikiData | Q105380343 |