(1R,4aR,7aR)-7-[(3,4-dihydroxybenzoyl)oxymethyl]-5-oxo-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 | 9f538d1e-5fbc-4efd-bf7f-cbe6c88c7591 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (1R,4aR,7aR)-7-[(3,4-dihydroxybenzoyl)oxymethyl]-5-oxo-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) | C1=CC(=C(C=C1C(=O)OCC2=CC(=O)C3C2C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C(=O)OCC2=CC(=O)[C@@H]3[C@H]2[C@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| InChI | InChI=1S/C23H24O14/c24-5-14-17(28)18(29)19(30)23(36-14)37-22-15-9(4-13(27)16(15)10(7-35-22)20(31)32)6-34-21(33)8-1-2-11(25)12(26)3-8/h1-4,7,14-19,22-26,28-30H,5-6H2,(H,31,32)/t14-,15+,16-,17-,18+,19-,22-,23+/m1/s1 |
| InChI Key | SVQMRBGQJXPRDR-VOXGSBNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O14 |
| Molecular Weight | 524.40 g/mol |
| Exact Mass | 524.11660544 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (1R,4aR,7aR)-7-[(3,4-dihydroxybenzoyl)oxymethyl]-5-oxo-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](https://plantaedb.com/storage/docs/compounds/2023/11/96565f10-8626-11ee-b91b-ff710f2dfc8f.jpg "2D Structure of (1R,4aR,7aR)-7-[(3,4-dihydroxybenzoyl)oxymethyl]-5-oxo-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")
| 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 | 98.46% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 94.20% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.90% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.12% | 91.49% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.12% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.71% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.52% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.32% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.05% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.87% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.49% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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.
| Vitex negundo |
| PubChem | 162885554 |
| LOTUS | LTS0121610 |
| wikiData | Q105262378 |