(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11S,12S,14S)-2,6-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-14-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 979430b0-526f-48c3-ac13-9d5f71e13143 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11S,12S,14S)-2,6-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-14-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2CC(C(C23C(CC45C1(O3)CCC(C4)C(C5)(C)O)O)(C)C)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C[C@@H](C([C@@]23[C@@H](C[C@]45[C@@]1(O3)CC[C@H](C4)[C@](C5)(C)O)O)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C26H42O9/c1-12-14-7-17(34-21-20(31)19(30)18(29)15(10-27)33-21)22(2,3)26(14)16(28)9-24-8-13(23(4,32)11-24)5-6-25(12,24)35-26/h12-21,27-32H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,18+,19-,20+,21-,23+,24+,25+,26-/m0/s1 |
| InChI Key | KAJCSJKPPLRWPG-NUTWDAEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11S,12S,14S)-2,6-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-14-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bde64400-8565-11ee-b628-0755d4e345df.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11S,12S,14S)-2,6-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-14-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.92% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.46% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.21% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.07% | 96.21% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.28% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.41% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.90% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.22% | 91.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.71% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.82% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.21% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.13% | 96.95% |
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.
| Leucothoe grayana |
| PubChem | 21672164 |
| LOTUS | LTS0264613 |
| wikiData | Q105137849 |