(4aR,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | b04b8502-5289-4525-92a6-2bb7ab83c0c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (4aR,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO |
| SMILES (Isomeric) | CC(=O)OC1C=C([C@@H]2[C@@H]1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO |
| InChI | InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9?,10?,11-,12-,13?,14?,15?,17?,18?/m1/s1 |
| InChI Key | DKSJVXMWGQVIEW-GHNVECQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O12 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of (4aR,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c2769820-8454-11ee-b65e-3b6a581523a9.jpg "2D Structure of (4aR,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid")
| 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 | 96.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.66% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.14% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.41% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.08% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.20% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.55% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
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.
| Galium aegeum |
| Galium mollugo |
| Morinda coreia |
| Saprosma scortechinii |
| Spermacoce latifolia |
| Wollastonia biflora |
| PubChem | 138108972 |
| LOTUS | LTS0156554 |
| wikiData | Q104393195 |