[4,5-dihydroxy-2-[[6-(6-hydroxy-6-methylhepta-2,4-dien-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]oxan-3-yl] acetate
| Internal ID | d5e66913-59f1-4446-a026-d54eec5492a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [4,5-dihydroxy-2-[[6-(6-hydroxy-6-methylhepta-2,4-dien-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O7/c1-16(8-7-13-26(4,5)31)19-10-11-20-22(12-9-17(2)27(20,6)14-19)34-25-24(33-18(3)28)23(30)21(29)15-32-25/h7-8,13,17,19-25,29-31H,9-12,14-15H2,1-6H3 |
| InChI Key | MRYOFKDORPTZIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O7 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [4,5-dihydroxy-2-[[6-(6-hydroxy-6-methylhepta-2,4-dien-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d223fdf0-86f4-11ee-8f1a-9dae16e3c9f4.jpg "2D Structure of [4,5-dihydroxy-2-[[6-(6-hydroxy-6-methylhepta-2,4-dien-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]oxan-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.55% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.40% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.50% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.43% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.40% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.53% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.29% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.76% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.36% | 85.31% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 82.21% | 82.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.16% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.85% | 97.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.64% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.10% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.68% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.36% | 91.03% |
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.
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| There are no matching plants. |
| PubChem | 163040620 |
| LOTUS | LTS0129927 |
| wikiData | Q105171011 |