[(3R,3aR,6aR,9R,10S,10aS)-4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl] (2R)-2-hydroxydecanoate
| Internal ID | 7b52231e-acec-4fa2-b9d1-dc81168e8a51 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(3R,3aR,6aR,9R,10S,10aS)-4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl] (2R)-2-hydroxydecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O8/c1-4-5-6-7-8-9-10-16(27)21(29)32-20-17(28)13-24(2,3)18-12-11-15(14-26)19-22(30)33-23(31)25(18,19)20/h11,14,16-20,22,27-28,30H,4-10,12-13H2,1-3H3/t16-,17-,18-,19+,20-,22-,25+/m1/s1 |
| InChI Key | JFWFXOAWDVOLHC-NRMFWHHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O8 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,6aR,9R,10S,10aS)-4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl] (2R)-2-hydroxydecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd122560-8322-11ee-a970-85ecb3681f1e.jpg "2D Structure of [(3R,3aR,6aR,9R,10S,10aS)-4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl] (2R)-2-hydroxydecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.13% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.91% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.84% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.12% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.97% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.61% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.41% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.28% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.21% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.60% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.37% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.36% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.67% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.84% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.53% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.24% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 163004130 |
| LOTUS | LTS0082153 |
| wikiData | Q105127087 |