(1S,4aS,5S,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Internal ID | b27a46e2-6a0c-49fd-a6bd-58e092c0b7b8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | (1S,4aS,5S,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
SMILES (Canonical) | CCCCOC1(C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO)O |
SMILES (Isomeric) | CCCCO[C@]1(C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO)O |
InChI | InChI=1S/C20H30O12/c1-2-3-4-30-20(28)5-9(6-21)12-13(20)10(17(26)27)8-29-18(12)32-19-16(25)15(24)14(23)11(7-22)31-19/h5,8,11-16,18-19,21-25,28H,2-4,6-7H2,1H3,(H,26,27)/t11-,12-,13-,14-,15+,16-,18+,19+,20+/m1/s1 |
InChI Key | KZMTYWZAATUHQK-DYWSSUAJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H30O12 |
Molecular Weight | 462.40 g/mol |
Exact Mass | 462.17372639 g/mol |
Topological Polar Surface Area (TPSA) | 196.00 Ų |
XlogP | -2.80 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 91.49% | 98.95% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.95% | 94.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.74% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.49% | 96.00% |
CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.17% | 95.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.05% | 92.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.60% | 97.36% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.89% | 94.08% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.72% | 94.73% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.66% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.41% | 92.32% |
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.
Rhododendron latoucheae |
PubChem | 162924467 |
LOTUS | LTS0103255 |
wikiData | Q105148344 |