(1S,4aS,6S,7aS)-6-(4-hydroxybenzoyl)oxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
| Internal ID | fe0c0763-4d52-4a7a-948a-7e2402cd2dde |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1S,4aS,6S,7aS)-6-(4-hydroxybenzoyl)oxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C23H26O12/c1-9-14(33-21(31)10-2-4-11(25)5-3-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8,12,14-19,22-28H,1,6-7H2,(H,29,30)/t12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1 |
| InChI Key | KTIXJARWPDGSCI-JJOYARITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O12 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,6S,7aS)-6-(4-hydroxybenzoyl)oxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dea2a6d0-87cb-11ee-af2d-e56c08d8a251.jpg "2D Structure of (1S,4aS,6S,7aS)-6-(4-hydroxybenzoyl)oxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.80% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.12% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.55% | 90.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 90.48% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 88.01% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.47% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.31% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.40% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.77% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.71% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.50% | 96.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.39% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.12% | 85.00% |
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.
| Veronica anagallis-aquatica |
| PubChem | 21579246 |
| LOTUS | LTS0153964 |
| wikiData | Q105145810 |