1-[3-[(9-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-yl)oxy]-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
| Internal ID | 504a6747-9b00-4091-a332-c2a15a8a0de2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 1-[3-[(9-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-yl)oxy]-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone |
| SMILES (Canonical) | CC1CCCC2C1(CC(=C(C2)OC3=C(C4=C(O3)C(C5CCCC(C5(C4)C)C)O)C)C(=O)C)C |
| SMILES (Isomeric) | CC1CCCC2C1(CC(=C(C2)OC3=C(C4=C(O3)C(C5CCCC(C5(C4)C)C)O)C)C(=O)C)C |
| InChI | InChI=1S/C29H42O4/c1-16-9-7-11-20-13-24(22(19(4)30)15-28(16,20)5)32-27-18(3)21-14-29(6)17(2)10-8-12-23(29)25(31)26(21)33-27/h16-17,20,23,25,31H,7-15H2,1-6H3 |
| InChI Key | NZBIQFAHPKZEGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of 1-[3-[(9-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-yl)oxy]-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ed0027b0-869c-11ee-963b-0f36f7563098.jpg "2D Structure of 1-[3-[(9-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-yl)oxy]-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone")
| 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 | 90.65% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.72% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.22% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.97% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.80% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.84% | 97.25% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.19% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.65% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.58% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.55% | 86.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.43% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.35% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.22% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.08% | 96.43% |
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.
| Ligularia muliensis |
| PubChem | 75169399 |
| LOTUS | LTS0144687 |
| wikiData | Q105187813 |