ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
| Internal ID | c7764522-7d59-4783-8f9f-fdcfc0e34277 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[4,7a-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1C(OC2=O)OC3C(C(C(C(O3)CO)O)O)O)C)C4CCC5CC4(CC5(CO)O)C=O |
| SMILES (Isomeric) | CC1(CCCC2(C1C(OC2=O)OC3C(C(C(C(O3)CO)O)O)O)C)C4CCC5CC4(CC5(CO)O)C=O |
| InChI | InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3 |
| InChI Key | RNCYPVVUMUQCQI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H40O11 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -0.30 |
| CHEBI:175953 |
| DTXSID001098943 |
| 132242-50-3 |
| 2-[4,7a-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,5,6,7-tetrahydro-3H-2-benzouran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde |
| Bicyclo[3.2.1]octane-1-carboxaldehyde, 2-[(3S,3aS,4S,7aR)-3-(beta-D-glucopyranosyloxy)octahydro-4,7a-dimethyl-1-oxo-4-isobenzofuranyl]-6-hydroxy-6-(hydroxymethyl)-, (1R,2R,5R,6R)- |
| 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 | 97.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.21% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.33% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.01% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.10% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.87% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.76% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.72% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.90% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.69% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.25% | 95.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.20% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.19% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.86% | 96.21% |
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.
| Phaseolus coccineus |
| PubChem | 14780961 |
| LOTUS | LTS0130538 |
| wikiData | Q105241246 |