3-[2-[4-hydroxy-3,5-dimethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal
| Internal ID | c0100681-0636-4084-b123-827375653dfa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 3-[2-[4-hydroxy-3,5-dimethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O9/c1-8-9-18(3)28(37)21(6)24(41-32-31(40)30(39)29(38)25(16-35)42-32)15-23-19(4)14-22-13-17(2)12-20(5)27(22)33(23,7)26(36)10-11-34/h9,11,14,17,20-25,27-32,35,37-40H,8,10,12-13,15-16H2,1-7H3 |
| InChI Key | BKXWBAOGONGQJL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O9 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 3-[2-[4-hydroxy-3,5-dimethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal](https://plantaedb.com/storage/docs/compounds/2023/11/2cf28140-864f-11ee-a458-db557c724eba.jpg "2D Structure of 3-[2-[4-hydroxy-3,5-dimethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal")
| 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 | 99.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.15% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.22% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.69% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.69% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.06% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.30% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.15% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.92% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.49% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.28% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.96% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.71% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.41% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.30% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.42% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.23% | 91.19% |
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 | 73422870 |
| LOTUS | LTS0093921 |
| wikiData | Q103816831 |