4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
Internal ID | 6d0a405a-6af7-431c-9f67-a9f160317221 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
SMILES (Canonical) | CC1=CC(=O)CC(C1C=CC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O |
SMILES (Isomeric) | CC1=CC(=O)CC(C1/C=C/[C@@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
InChI | InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,11,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t11-,13?,14-,15-,16+,17-,18-,19?/m1/s1 |
InChI Key | YWZWGUSLEFAOTA-FFYQMYKCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H30O8 |
Molecular Weight | 386.40 g/mol |
Exact Mass | 386.19406791 g/mol |
Topological Polar Surface Area (TPSA) | 137.00 Ų |
XlogP | -1.20 |
There are no found synonyms. |
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 | 98.59% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.63% | 97.25% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.02% | 96.21% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.44% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.52% | 96.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 83.41% | 91.49% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.82% | 86.92% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.95% | 96.47% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.68% | 96.77% |
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.
Juniperus phoenicea |
PubChem | 100966497 |
LOTUS | LTS0162539 |
wikiData | Q105367456 |