[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
Internal ID | e53e425c-9d99-42d9-8074-212a523c1b8c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate |
SMILES (Canonical) | C=C1CCC(CC2C1CC(C2=C)O)C(=C)C(=O)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | C=C1CC[C@H](C[C@@H]2[C@H]1C[C@H](C2=C)O)C(=C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
InChI | InChI=1S/C21H30O8/c1-9-4-5-12(6-14-11(3)15(23)7-13(9)14)10(2)20(27)29-21-19(26)18(25)17(24)16(8-22)28-21/h12-19,21-26H,1-8H2/t12-,13+,14+,15-,16-,17-,18+,19-,21+/m1/s1 |
InChI Key | RWUGMEOHLZRWAS-GCEJTHEKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H30O8 |
Molecular Weight | 410.50 g/mol |
Exact Mass | 410.19406791 g/mol |
Topological Polar Surface Area (TPSA) | 137.00 Ų |
XlogP | 0.10 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate 2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/960e4160-8545-11ee-a753-c98d7e0833cc.jpg)
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 |
---|---|---|---|---|
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.17% | 92.94% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.81% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.95% | 91.24% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.89% | 97.47% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.67% | 98.10% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 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.
Picris rhagadioloides |
PubChem | 162960333 |
LOTUS | LTS0209115 |
wikiData | Q105246760 |