(1S,3S,6S,8R,10R,13R,14R)-3,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one
| Internal ID | ae1da489-f487-43b9-a946-401cb95b7552 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1S,3S,6S,8R,10R,13R,14R)-3,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one |
| SMILES (Canonical) | CC1(C(CC2C(=C)C3CCC4CC3(CC4(C)O)CC2(C1=O)O)OC5C(C(C(C(O5)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4C[C@@H](C(C(=O)[C@@]4(C3)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| InChI | InChI=1S/C26H40O9/c1-12-14-6-5-13-8-25(14,10-24(13,4)32)11-26(33)15(12)7-17(23(2,3)22(26)31)35-21-20(30)19(29)18(28)16(9-27)34-21/h13-21,27-30,32-33H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,21+,24-,25+,26+/m1/s1 |
| InChI Key | ZWSFYWLQWVFJLX-MCJUJJKZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O9 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1S,3S,6S,8R,10R,13R,14R)-3,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/415dcd50-839f-11ee-ae35-a71698414873.jpg "2D Structure of (1S,3S,6S,8R,10R,13R,14R)-3,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one")
| 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.51% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.39% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.68% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.43% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.96% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.57% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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.
| Pieris formosa |
| PubChem | 163076224 |
| LOTUS | LTS0141935 |
| wikiData | Q105385190 |